Showing Compound Card for 1-Propylamine (CDB000123)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-03-18 23:25:38 UTC
Updated at2020-11-18 16:34:48 UTC
CannabisDB IDCDB000123
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Propylamine
Description1-Propylamine, also known as 1-aminopropane or propylamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing a primary aliphatic amine group. 1-Propylamine is a weak base and a colorless volatile liquid with an ammoniacal taste. 1-Propylamine is found in higher concentrations in yellow bell peppers, red bell peppers, and pepper (Capsicum annuum) and in lower concentrations in orange bell peppers and green bell peppers. 1-Propylamine has also been detected in common grapes and wild celeries. This could make 1-propylamine a potential biomarker for the consumption of these foods. Propyl amine hydrochloride can be prepared by reacting 1-propanol with ammonium chloride at high temperature and pressure using a Lewis acid catalyst such as ferric chloride. Propylamine is also found in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-AminopropaneChEBI
1-PropanamineChEBI
mono-N-PropylamineChEBI
N-PropylamineChEBI
(C10-C16) AlkylalkoxypropyleneamineHMDB
(C10-C16)AlkylalkoxypropyleneamineHMDB
(C12-C18) AlkylalkoxypropyleneamineHMDB
(C12-C18)Alkyl alkoxypropylene amineHMDB
(C14-C18)AlkylalkoxypropyleneamineHMDB
(C16-C22)Alkyl alkoxypropyleneamineHMDB
(C6-C12) AlkylalkoxypropyleneamineHMDB
(C6-C12)AlkylalkoxypropyleneamineHMDB
1-Propanamine, 3-(C10-16-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C12-18-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C14-18-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C16-22-alkyloxy) derivs.HMDB
1-Propanamine, 3-(C6-12-alkyloxy) derivs.HMDB
3-AMINOPROPYLHMDB
AYEHMDB
MonopropylamineHMDB
N-C3H7NH2HMDB
N-Propyl amineHMDB
Propan-1-amineHMDB
PropanamineHMDB
Propanamine, 9ciHMDB
Propyl aminesHMDB
PropylamineHMDB
1-PropylamineChEBI
Chemical FormulaC3H9N
Average Molecular Weight59.11
Monoisotopic Molecular Weight59.0735
IUPAC Namepropan-1-amine
Traditional Namepropylamine
CAS Registry Number107-10-8
SMILES
CCCN
InChI Identifier
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
InChI KeyWGYKZJWCGVVSQN-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-83 °CNot Available
Boiling Point47 - 51 °CWikipedia
Water Solubility1000 mg/mL at 20 °CNot Available
logP0.48Not Available
Predicted Properties
PropertyValueSource
logP0.31ALOGPS
logP0.25ChemAxon
logS0.59ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.19 m³·mol⁻¹ChemAxon
Polarizability7.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-0efdb6162d132f562f4f2015-03-01View Spectrum
GC-MS1-Propylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-96cb2505cd21b3a75c29Spectrum
GC-MS1-Propylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-bb0aa95bee8cd8b30da7Spectrum
GC-MS1-Propylamine, non-derivatized, GC-MS Spectrumsplash10-022i-2900000000-c5bf9a3e8bb25d196316Spectrum
GC-MS1-Propylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-96cb2505cd21b3a75c29Spectrum
GC-MS1-Propylamine, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-bb0aa95bee8cd8b30da7Spectrum
GC-MS1-Propylamine, non-derivatized, GC-MS Spectrumsplash10-022i-2900000000-c5bf9a3e8bb25d196316Spectrum
Predicted GC-MS1-Propylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-fd629ad7e8c23037f24bSpectrum
Predicted GC-MS1-Propylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Propylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-9000000000-f6c4653205d65172ca962015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-6386256d6d1b2a6c3a542015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a3840972d58a44efa3032015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-b0527f7b8fd7f086fe412015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-46515ed43fbec1a4d9fd2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-535a73f4c967437f51aa2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-12b588010b7079d36b5c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-21e3530cf7626d95820c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6440e000b91b88a699702021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-d9608e4725a25c2900a22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-d9608e4725a25c2900a22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-228cb230fd864e72f6402021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0034006
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012241
KNApSAcK IDNot Available
Chemspider ID7564
KEGG Compound IDNot Available
BioCyc IDCPD-9379
BiGG IDNot Available
Wikipedia LinkPropylamine
METLIN IDNot Available
PubChem Compound7852
PDB ID3CN
ChEBI ID39870
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 ]