Showing Compound Card for 2-Methylpropanamine (CDB000125)

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Record Information
Version1.0
Created at2020-03-18 23:25:42 UTC
Updated at2020-11-18 16:34:48 UTC
CannabisDB IDCDB000125
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methylpropanamine
Description2-Methyl-1-propylamine, also known as isobutylamine or valamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing a primary aliphatic amine group. 2-Methyl-1-propylamine is a strong basic compound. 2-Methyl-1-propylamine is a clear, colorless liquid with a cheesy and fishy taste. 2-Methyl-1-propylamine exists in all living organisms, from bacteria to humans. 2-Methyl-1-propylamine has been detected in black elderberries, common grapes, and French plantains. This could make 2-methyl-1-propylamine a potential biomarker for the consumption of these foods. 2-Methyl-1-propylamine is also found in Cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Amino-2-methylpropaneChEBI
2-Methyl-1-aminopropaneChEBI
2-Methyl-1-propanamineChEBI
2-MethylpropylamineChEBI
3-Methyl-2-propylamineChEBI
I-butylamineChEBI
IBAChEBI
Iso-butylamineChEBI
Iso-C4H9NH2ChEBI
IsobutylamineChEBI
MonoisobutylamineChEBI
ValamineChEBI
2-Methylpropan-1-amineKegg
2-Methyl-1-propanamine, 9ciHMDB
2-MethylpropanamineHMDB
Isobutylamine, 8ciHMDB
Valamine?HMDB
Isobutylamine hydrochlorideMeSH, HMDB
Chemical FormulaC4H11N
Average Molecular Weight73.14
Monoisotopic Molecular Weight73.0891
IUPAC Name2-methylpropan-1-amine
Traditional Nameisobutylamine
CAS Registry Number78-81-9
SMILES
CC(C)CN
InChI Identifier
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
InChI KeyKDSNLYIMUZNERS-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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-84.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 25 °CNot Available
logP0.73Not Available
Predicted Properties
PropertyValueSource
logP0.54ALOGPS
logP0.62ChemAxon
logS0.07ALOGPS
pKa (Strongest Basic)10.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.66 m³·mol⁻¹ChemAxon
Polarizability9.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methylpropanamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-574f66588dfab0402c22Spectrum
GC-MS2-Methylpropanamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-cbacb2f6f569309df9eeSpectrum
GC-MS2-Methylpropanamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-8b23a8ba6fd943667323Spectrum
GC-MS2-Methylpropanamine, non-derivatized, GC-MS Spectrumsplash10-00g0-2900000000-1469790132a82520b69aSpectrum
GC-MS2-Methylpropanamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-574f66588dfab0402c22Spectrum
GC-MS2-Methylpropanamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-cbacb2f6f569309df9eeSpectrum
GC-MS2-Methylpropanamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-8b23a8ba6fd943667323Spectrum
GC-MS2-Methylpropanamine, non-derivatized, GC-MS Spectrumsplash10-00g0-2900000000-1469790132a82520b69aSpectrum
Predicted GC-MS2-Methylpropanamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-c7a89eacfdee0a6391d1Spectrum
Predicted GC-MS2-Methylpropanamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-9000000000-be90885b9c998b98408a2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, positivesplash10-0006-9000000000-7188e7fbb84ce364093f2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-052f-9000000000-fe94046784a8cacc1bb82021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-9000000000-93ee3d5de1eed73557142015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-378dc6a99d7fe42567192015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-b706f1316ab173a1445a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-fc643f221d10cab0ac2e2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-ea34f0e23ef326100a262015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9000000000-bfbf15cee383cc7eb6542015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ec2c51ce9a0f917d72492021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-41c058f7a5dc06cd167d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-88b40b630f3240da05f42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-21e012de63609b7d10bc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-6bda48c95edfcff8c6392021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d99ac260da7a3d789d5e2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0034198
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012495
KNApSAcK IDC00050472
Chemspider ID6310
KEGG Compound IDC02787
BioCyc IDCPD-630
BiGG IDNot Available
Wikipedia LinkIsobutylamine
METLIN IDNot Available
PubChem Compound6558
PDB IDIBN
ChEBI ID15997
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]