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Showing metabocard for Allylamine (HMDB0168957)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-10-09 08:40:47 UTC
Update Date2019-10-04 15:56:30 UTC
HMDB IDHMDB0168957
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllylamine
DescriptionAllylamine, also known as 3-aminopropylene or prop-2-en-1-amine, is classified as a monoalkylamine. Monoalkylamines are organic compounds containing an primary aliphatic amine group. Allylamine is soluble (in water) and a very strong basic compound (based on its pKa). Allylamine is a colorless liquid and is the simplest stable unsaturated amine. Allylamine is used to make pharmaceuticals and other chemicals. Allylamine, like other allyl derivatives is a lachrymator and skin irritant.
Structure
Data?1563881601
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0168957 (Allylamine)


  Mrv1652304272018512D          

  4  3  0  0  0  0            999 V2000
    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
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for HMDB0168957 (Allylamine)

HMDB0168957
     RDKit          3D
Allylamine
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.7548   -0.3152   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    0.3424   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.2581   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    0.5172    0.9506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    0.1450   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.3121    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    1.3407   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -1.2828    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.3822   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718    1.2458    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -0.0407    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
M  END
Download

3D SDF for HMDB0168957 (Allylamine)


  Mrv1652304272018512D          

  4  3  0  0  0  0            999 V2000
    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
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0168957

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2

> <INCHI_KEY>
VVJKKWFAADXIJK-UHFFFAOYSA-N

> <FORMULA>
C3H7N

> <MOLECULAR_WEIGHT>
57.0944

> <EXACT_MASS>
57.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.8440288527842315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-amine

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.10579095799999996

> <ALOGPS_LOGS>
0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.662389717190932

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
19.081500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0168957 (Allylamine)

HMDB0168957
     RDKit          3D
Allylamine
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.7548   -0.3152   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    0.3424   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.2581   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526    0.5172    0.9506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    0.1450   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.3121    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    1.3407   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -1.2828    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.3822   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718    1.2458    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -0.0407    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
M  END
Download

PDB for HMDB0168957 (Allylamine)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0168957 (Allylamine)

COMPND    HMDB0168957
HETATM    1  C1  UNL     1       1.755  -0.315  -0.261  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.641   0.342  -0.428  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.665  -0.258  -0.043  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.353   0.517   0.951  1.00  0.00           N  
HETATM    5  H1  UNL     1       2.691   0.145  -0.549  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.812  -1.312   0.156  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.630   1.341  -0.850  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.494  -1.283   0.344  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.295  -0.382  -0.954  1.00  0.00           H  
HETATM   10  H6  UNL     1      -1.972   1.246   0.581  1.00  0.00           H  
HETATM   11  H7  UNL     1      -1.751  -0.041   1.729  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    7
CONECT    3    4    8    9
CONECT    4   10   11
END
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SMILES for HMDB0168957 (Allylamine)

NCC=C
Download

INCHI for HMDB0168957 (Allylamine)

InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3 AminopropyleneHMDB
3-AminopropyleneHMDB
Chemical FormulaC3H7N
Average Molecular Weight57.0944
Monoisotopic Molecular Weight57.057849229
IUPAC Nameprop-2-en-1-amine
Traditional Nameallylamine
CAS Registry NumberNot Available
SMILES
NCC=C
InChI Identifier
InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2
InChI KeyVVJKKWFAADXIJK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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-0.43ALOGPS
logP0.11ChemAxon
logS0.33ALOGPS
pKa (Strongest Basic)9.66ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.08 m³·mol⁻¹ChemAxon
Polarizability6.84 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+117.51830932474
DeepCCS[M-H]-115.730932474
DeepCCS[M-2H]-151.01130932474
DeepCCS[M+Na]+124.63630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AllylamineNCC=C871.8Standard polar33892256
AllylamineNCC=C461.6Standard non polar33892256
AllylamineNCC=C477.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Allylamine,1TMS,isomer #1C=CCN[Si](C)(C)C779.7Semi standard non polar33892256
Allylamine,1TMS,isomer #1C=CCN[Si](C)(C)C782.1Standard non polar33892256
Allylamine,1TMS,isomer #1C=CCN[Si](C)(C)C895.8Standard polar33892256
Allylamine,2TMS,isomer #1C=CCN([Si](C)(C)C)[Si](C)(C)C1027.5Semi standard non polar33892256
Allylamine,2TMS,isomer #1C=CCN([Si](C)(C)C)[Si](C)(C)C1020.2Standard non polar33892256
Allylamine,2TMS,isomer #1C=CCN([Si](C)(C)C)[Si](C)(C)C1013.4Standard polar33892256
Allylamine,1TBDMS,isomer #1C=CCN[Si](C)(C)C(C)(C)C1015.1Semi standard non polar33892256
Allylamine,1TBDMS,isomer #1C=CCN[Si](C)(C)C(C)(C)C1010.1Standard non polar33892256
Allylamine,1TBDMS,isomer #1C=CCN[Si](C)(C)C(C)(C)C1097.0Standard polar33892256
Allylamine,2TBDMS,isomer #1C=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1436.5Semi standard non polar33892256
Allylamine,2TBDMS,isomer #1C=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1425.8Standard non polar33892256
Allylamine,2TBDMS,isomer #1C=CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1283.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-053u-9000000000-dd492b721e40168bc3492018-04-09Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 10V, Positive-QTOFsplash10-0a4l-9000000000-54471765cf13b330b0482016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 20V, Positive-QTOFsplash10-0006-9000000000-e9f3bc826fff1fc8b8a82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 40V, Positive-QTOFsplash10-0006-9000000000-15d9a173fc408a6545642016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 10V, Negative-QTOFsplash10-0a4i-9000000000-1a01e5e42908866128e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 20V, Negative-QTOFsplash10-0a4i-9000000000-0c28c6b8a62cce081f632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 40V, Negative-QTOFsplash10-000i-9000000000-9b9377cebd65e342f8882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 10V, Positive-QTOFsplash10-0006-9000000000-b5541f0be053a5c615f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 20V, Positive-QTOFsplash10-0006-9000000000-5a0f73206eec5978645d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 40V, Positive-QTOFsplash10-0006-9000000000-08e13551cdf4703e33392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 10V, Negative-QTOFsplash10-0a4i-9000000000-6476eb1ab37f3ee1988b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 20V, Negative-QTOFsplash10-0a4i-9000000000-6476eb1ab37f3ee1988b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allylamine 40V, Negative-QTOFsplash10-0a4r-9000000000-77c6c57ba68ee0e0bd8a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID13835977
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAllylamine
METLIN IDNot Available
PubChem Compound7853
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