Showing Compound Card for Ethylamine (CDB000085)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-03-18 23:24:12 UTC
Updated at2020-12-07 19:07:05 UTC
CannabisDB IDCDB000085
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameEthylamine
DescriptionEthylamine, also known as 1-aminoethane or ethanamine, belongs to the class of organic compounds known as monoalkylamines which contain a primary aliphatic amine group. Ethylamine is a moderately basic compound with an ammonia and fishy taste and ammonia-like odor. Ethylamine exists in all living organisms, from bacteria to humans It is a simple amine found in cannabis plants (PMID: 6991645 ). Ethylamine is found in highest concentrations in barley, apples, and corns and in lower concentrations in white cabbages, wild carrots, and cabbages. Ethylamine was detected in black elderberries, common grapes, French plantains, soybeans, and spinachs making ethylamine a potential biomarker for the consumption of these foods. Ethylamine is precursor for herbicides and is found in rubber products (http//doi:10.1002/14356007.a02_001)
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-AminoethaneChEBI
AminoethaneChEBI
ETHANAMINEChEBI
AethylamineHMDB
Ethyl amineHMDB
Ethylamine solutionHMDB
EtilaminaHMDB
EtyloaminaHMDB
MonoethylamineHMDB
Ethylamine hydrochlorideMeSH
Ethylamine hydrobromideMeSH
Ethylamine, 14C-labeledMeSH
Chemical FormulaC2H7N
Average Molecular Weight45.08
Monoisotopic Molecular Weight45.0578
IUPAC Nameethanamine
Traditional Nameethylamine
CAS Registry Number75-04-7
SMILES
CCN
InChI Identifier
InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
InChI KeyQUSNBJAOOMFDIB-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
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Role

Environmental role:

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-81.2 °CNot Available
Boiling Point16 - 20 °CWikipedia
Water SolubilityNot AvailableNot Available
logP-0.13HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP-0.2ALOGPS
logP-0.27ChemAxon
logS0.9ALOGPS
pKa (Strongest Basic)10.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.67 m³·mol⁻¹ChemAxon
Polarizability5.75 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-e422139902e26a3df1fe2014-09-20View Spectrum
Predicted GC-MSEthylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001j-9000000000-6aa6ace25db55efb49ccSpectrum
Predicted GC-MSEthylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-9000000000-033f05ec7cce649f80092017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-9000000000-2639db170e818688d7ab2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-9200000000-0a455838aa5b351373a02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03fr-9100000000-bee30c9a05e01b4aad872017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-02di-9100000000-bd259a9e5886b3b57cab2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-274e873dba0d4ad103b72016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-6e85adff9c6b1415c0c52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-a836286cd9de57a2ad462016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-6ace2b096232f6eaf08e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-98a7d493e57f6a7cec1f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-52fc39e2fe2d45ff75882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-e97e92727205304cdb092021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-e97e92727205304cdb092021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ffdcb547a0eba6bb26fd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-46fb6b0f3d2dcd71d1592021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-46fb6b0f3d2dcd71d1592021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-46fb6b0f3d2dcd71d1592021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0013231
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003242
KNApSAcK IDC00050459
Chemspider ID6101
KEGG Compound IDC00797
BioCyc IDETHANAMINE
BiGG IDNot Available
Wikipedia LinkEthylamine
METLIN IDNot Available
PubChem Compound6341
PDB IDNEH
ChEBI ID15862
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 ]