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Showing metabocard for Diaminopropane (HMDB0302347)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:05:18 UTC
Update Date2021-09-23 17:05:18 UTC
HMDB IDHMDB0302347
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiaminopropane
DescriptionDiaminopropane, also known as 2,4-diaminophenol hydrochloride or amidol, is a member of the class of compounds known as aniline and substituted anilines. Aniline and substituted anilines are organic compounds containing an aminobenzene moiety. Diaminopropane is soluble (in water) and a very weakly acidic compound (based on its pKa). Diaminopropane can be found in barley, common wheat, corn, and oat, which makes diaminopropane a potential biomarker for the consumption of these food products. Diaminopropane may refer to either of two isomeric chemical compounds: 1,2-Diaminopropane 1,3-Diaminopropane .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302347 (Diaminopropane)


  Mrv1533007131513352D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0302347 (Diaminopropane)

HMDB0302347
     RDKit          3D
Diaminopropane
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7262    0.7815    0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.1872    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.1702   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -1.7260   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -0.9305   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -1.4429   -0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.4247   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    1.2291   -0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.9858    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    1.0086   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.0279    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -1.7853    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -2.8031   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -0.9318   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.4961    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    1.5813   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    2.0678    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0302347 (Diaminopropane)


  Mrv1533007131513352D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302347

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC(N)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2

> <INCHI_KEY>
XIWMTQIUUWJNRP-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O

> <MOLECULAR_WEIGHT>
124.143

> <EXACT_MASS>
124.063662886

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.597398248826035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-diaminophenol

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.011828586333333203

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.202226183988842

> <JCHEM_PKA_STRONGEST_BASIC>
6.004706305404495

> <JCHEM_POLAR_SURFACE_AREA>
72.27

> <JCHEM_REFRACTIVITY>
37.4397

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amidol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0302347 (Diaminopropane)

HMDB0302347
     RDKit          3D
Diaminopropane
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7262    0.7815    0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.1872    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.1702   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -1.7260   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -0.9305   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -1.4429   -0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.4247   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087    1.2291   -0.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.9858    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    1.0086   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.0279    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -1.7853    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -2.8031   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -0.9318   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.4961    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392    1.5813   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    2.0678    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0302347 (Diaminopropane)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    1    3    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    2    5    9                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0302347 (Diaminopropane)

COMPND    HMDB0302347
HETATM    1  N1  UNL     1       2.726   0.781   0.377  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.453   0.187   0.173  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.306  -1.170  -0.005  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.038  -1.726  -0.204  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.090  -0.930  -0.226  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.356  -1.443  -0.420  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.940   0.425  -0.048  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.109   1.229  -0.074  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.329   0.986   0.152  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.385   1.009  -0.424  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.084   1.028   1.327  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.189  -1.785   0.013  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.063  -2.803  -0.344  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.199  -0.932  -0.446  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.581   1.496   0.818  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.539   1.581  -0.954  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.366   2.068   0.285  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    9
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    6   14
CONECT    7    8    9    9
CONECT    8   15   16
CONECT    9   17
END
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SMILES for HMDB0302347 (Diaminopropane)

NC1=CC(N)=C(O)C=C1
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INCHI for HMDB0302347 (Diaminopropane)

InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Diaminophenol dihydrochlorideMeSH
2,4-Diaminophenol hydrochlorideMeSH
AmidolMeSH
Chemical FormulaC6H8N2O
Average Molecular Weight124.143
Monoisotopic Molecular Weight124.063662886
IUPAC Name2,4-diaminophenol
Traditional Nameamidol
CAS Registry NumberNot Available
SMILES
NC1=CC(N)=C(O)C=C1
InChI Identifier
InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2
InChI KeyXIWMTQIUUWJNRP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • P-aminophenol
  • O-aminophenol
  • Aniline or substituted anilines
  • Aminophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.21ALOGPS
logP0.012ChemAxon
logS-0.31ALOGPS
pKa (Strongest Acidic)11.2ChemAxon
pKa (Strongest Basic)6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area72.27 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.44 m³·mol⁻¹ChemAxon
Polarizability12.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+128.05832859911
AllCCS[M+H-H2O]+123.29832859911
AllCCS[M+Na]+133.78532859911
AllCCS[M+NH4]+132.50232859911
AllCCS[M-H]-123.01932859911
AllCCS[M+Na-2H]-125.15832859911
AllCCS[M+HCOO]-127.54932859911
DeepCCS[M+H]+127.79630932474
DeepCCS[M-H]-123.9630932474
DeepCCS[M-2H]-161.41930932474
DeepCCS[M+Na]+136.95830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.1535 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.55 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid889.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid335.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid66.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid214.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid260.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid274.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)114.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid743.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid40.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid697.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid231.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid265.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate522.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA433.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water172.9 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diaminopropane,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(N)=C11735.1Semi standard non polar33892256
Diaminopropane,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(N)=C11725.1Standard non polar33892256
Diaminopropane,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(N)=C12032.5Standard polar33892256
Diaminopropane,2TMS,isomer #2C[Si](C)(C)NC1=CC(N)=CC=C1O[Si](C)(C)C1735.7Semi standard non polar33892256
Diaminopropane,2TMS,isomer #2C[Si](C)(C)NC1=CC(N)=CC=C1O[Si](C)(C)C1720.3Standard non polar33892256
Diaminopropane,2TMS,isomer #2C[Si](C)(C)NC1=CC(N)=CC=C1O[Si](C)(C)C2010.2Standard polar33892256
Diaminopropane,2TMS,isomer #3C[Si](C)(C)NC1=CC=C(O)C(N[Si](C)(C)C)=C11901.8Semi standard non polar33892256
Diaminopropane,2TMS,isomer #3C[Si](C)(C)NC1=CC=C(O)C(N[Si](C)(C)C)=C11820.9Standard non polar33892256
Diaminopropane,2TMS,isomer #3C[Si](C)(C)NC1=CC=C(O)C(N[Si](C)(C)C)=C12025.9Standard polar33892256
Diaminopropane,2TMS,isomer #4C[Si](C)(C)N(C1=CC=C(O)C(N)=C1)[Si](C)(C)C1880.7Semi standard non polar33892256
Diaminopropane,2TMS,isomer #4C[Si](C)(C)N(C1=CC=C(O)C(N)=C1)[Si](C)(C)C1800.3Standard non polar33892256
Diaminopropane,2TMS,isomer #4C[Si](C)(C)N(C1=CC=C(O)C(N)=C1)[Si](C)(C)C2341.2Standard polar33892256
Diaminopropane,2TMS,isomer #5C[Si](C)(C)N(C1=CC(N)=CC=C1O)[Si](C)(C)C1772.0Semi standard non polar33892256
Diaminopropane,2TMS,isomer #5C[Si](C)(C)N(C1=CC(N)=CC=C1O)[Si](C)(C)C1780.6Standard non polar33892256
Diaminopropane,2TMS,isomer #5C[Si](C)(C)N(C1=CC(N)=CC=C1O)[Si](C)(C)C2121.4Standard polar33892256
Diaminopropane,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(N[Si](C)(C)C)=C11867.8Semi standard non polar33892256
Diaminopropane,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(N[Si](C)(C)C)=C11828.4Standard non polar33892256
Diaminopropane,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(N[Si](C)(C)C)=C11898.6Standard polar33892256
Diaminopropane,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1N1777.9Semi standard non polar33892256
Diaminopropane,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1N1861.1Standard non polar33892256
Diaminopropane,3TMS,isomer #2C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1N2008.9Standard polar33892256
Diaminopropane,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(N)C=C1N([Si](C)(C)C)[Si](C)(C)C1752.8Semi standard non polar33892256
Diaminopropane,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(N)C=C1N([Si](C)(C)C)[Si](C)(C)C1847.8Standard non polar33892256
Diaminopropane,3TMS,isomer #3C[Si](C)(C)OC1=CC=C(N)C=C1N([Si](C)(C)C)[Si](C)(C)C1972.0Standard polar33892256
Diaminopropane,3TMS,isomer #4C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O1952.1Semi standard non polar33892256
Diaminopropane,3TMS,isomer #4C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O1903.6Standard non polar33892256
Diaminopropane,3TMS,isomer #4C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O1918.6Standard polar33892256
Diaminopropane,3TMS,isomer #5C[Si](C)(C)NC1=CC=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=C11838.0Semi standard non polar33892256
Diaminopropane,3TMS,isomer #5C[Si](C)(C)NC1=CC=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=C11879.5Standard non polar33892256
Diaminopropane,3TMS,isomer #5C[Si](C)(C)NC1=CC=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=C11873.2Standard polar33892256
Diaminopropane,4TMS,isomer #1C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C1888.4Semi standard non polar33892256
Diaminopropane,4TMS,isomer #1C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C1882.1Standard non polar33892256
Diaminopropane,4TMS,isomer #1C[Si](C)(C)NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C1843.8Standard polar33892256
Diaminopropane,4TMS,isomer #2C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11878.3Semi standard non polar33892256
Diaminopropane,4TMS,isomer #2C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11877.0Standard non polar33892256
Diaminopropane,4TMS,isomer #2C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11825.5Standard polar33892256
Diaminopropane,4TMS,isomer #3C[Si](C)(C)N(C1=CC=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C1908.6Semi standard non polar33892256
Diaminopropane,4TMS,isomer #3C[Si](C)(C)N(C1=CC=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2008.2Standard non polar33892256
Diaminopropane,4TMS,isomer #3C[Si](C)(C)N(C1=CC=C(O)C(N([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C1809.0Standard polar33892256
Diaminopropane,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1N([Si](C)(C)C)[Si](C)(C)C1929.1Semi standard non polar33892256
Diaminopropane,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1N([Si](C)(C)C)[Si](C)(C)C2003.5Standard non polar33892256
Diaminopropane,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1N([Si](C)(C)C)[Si](C)(C)C1760.3Standard polar33892256
Diaminopropane,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N)=C12222.2Semi standard non polar33892256
Diaminopropane,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N)=C12175.2Standard non polar33892256
Diaminopropane,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N)=C12238.3Standard polar33892256
Diaminopropane,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1O[Si](C)(C)C(C)(C)C2197.4Semi standard non polar33892256
Diaminopropane,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1O[Si](C)(C)C(C)(C)C2176.4Standard non polar33892256
Diaminopropane,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC(N)=CC=C1O[Si](C)(C)C(C)(C)C2223.7Standard polar33892256
Diaminopropane,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(N[Si](C)(C)C(C)(C)C)=C12362.3Semi standard non polar33892256
Diaminopropane,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(N[Si](C)(C)C(C)(C)C)=C12213.8Standard non polar33892256
Diaminopropane,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(N[Si](C)(C)C(C)(C)C)=C12200.1Standard polar33892256
Diaminopropane,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(N)=C1)[Si](C)(C)C(C)(C)C2306.2Semi standard non polar33892256
Diaminopropane,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(N)=C1)[Si](C)(C)C(C)(C)C2198.6Standard non polar33892256
Diaminopropane,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(N)=C1)[Si](C)(C)C(C)(C)C2346.5Standard polar33892256
Diaminopropane,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1O)[Si](C)(C)C(C)(C)C2181.5Semi standard non polar33892256
Diaminopropane,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1O)[Si](C)(C)C(C)(C)C2188.8Standard non polar33892256
Diaminopropane,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C1=CC(N)=CC=C1O)[Si](C)(C)C(C)(C)C2239.2Standard polar33892256
Diaminopropane,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C12529.5Semi standard non polar33892256
Diaminopropane,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C12447.7Standard non polar33892256
Diaminopropane,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C12251.2Standard polar33892256
Diaminopropane,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1N2465.2Semi standard non polar33892256
Diaminopropane,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1N2495.9Standard non polar33892256
Diaminopropane,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1N2298.6Standard polar33892256
Diaminopropane,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2421.5Semi standard non polar33892256
Diaminopropane,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2480.3Standard non polar33892256
Diaminopropane,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(N)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2270.9Standard polar33892256
Diaminopropane,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O2561.2Semi standard non polar33892256
Diaminopropane,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O2529.1Standard non polar33892256
Diaminopropane,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O2252.0Standard polar33892256
Diaminopropane,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12549.2Semi standard non polar33892256
Diaminopropane,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12504.6Standard non polar33892256
Diaminopropane,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12218.9Standard polar33892256
Diaminopropane,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2708.4Semi standard non polar33892256
Diaminopropane,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2684.0Standard non polar33892256
Diaminopropane,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2319.6Standard polar33892256
Diaminopropane,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12738.9Semi standard non polar33892256
Diaminopropane,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12669.2Standard non polar33892256
Diaminopropane,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12311.2Standard polar33892256
Diaminopropane,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2671.2Semi standard non polar33892256
Diaminopropane,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2795.0Standard non polar33892256
Diaminopropane,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2259.5Standard polar33892256
Diaminopropane,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2909.0Semi standard non polar33892256
Diaminopropane,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2890.6Standard non polar33892256
Diaminopropane,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2325.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 10V, Positive-QTOFsplash10-056r-0900000000-e7dda1c32c8fdd7178112016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 20V, Positive-QTOFsplash10-056r-3900000000-af0075af0f2b1039a5af2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 40V, Positive-QTOFsplash10-0a7i-9200000000-b292f3d1f636462669622016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 10V, Negative-QTOFsplash10-00di-0900000000-88939c26b4cc68506a072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 20V, Negative-QTOFsplash10-00di-0900000000-1072662815f228b9404a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 40V, Negative-QTOFsplash10-0ab9-9800000000-d5bd25f9098c45717eed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 10V, Positive-QTOFsplash10-004i-0900000000-a908bf03550356626d052021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 20V, Positive-QTOFsplash10-004i-4900000000-6e079a5803a82dbd4df72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 40V, Positive-QTOFsplash10-0ue9-9000000000-287fd4953edd151de8d62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 10V, Negative-QTOFsplash10-00di-0900000000-738ad45a0252ac33e7432021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 20V, Negative-QTOFsplash10-00di-1900000000-de31febfab87960946812021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diaminopropane 40V, Negative-QTOFsplash10-00kf-9000000000-32bef025b0817adb4d5b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004214
KNApSAcK IDNot Available
Chemspider ID6996
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7266
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available