Showing Compound Card for 2-(2-Aminoethyl)pyridine (CDB005490)

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Record Information
Version1.0
Created at2020-04-27 16:25:48 UTC
Updated at2021-01-04 20:37:44 UTC
CannabisDB IDCDB005490
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-(2-Aminoethyl)pyridine
Description2-(2-Aminoethyl)pyridine or 2-pyridylethylamine, also known as lilly 04432, belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. 2-(2-Aminoethyl)pyridine is also classified as an aminoalkylpyridine. This is a pyridine substituted by an ethanamino group at position 2. 2-(2-Aminoethyl)pyridine is a histamine agonist which is selective for the H1 subtype receptor (PMID: 32943 ). 2-(2-Aminoethyl)pyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-PyridineethanamineChEBI
alpha-PyridylethylamineChEBI
Lilly 04432ChEBI
a-PyridylethylamineGenerator
Α-pyridylethylamineGenerator
2-(2-Pyridyl)ethylamineHMDB
Lilly-04432HMDB
2-(2-Aminoethyl)pyridine dihydrochlorideHMDB
2-(beta-Aminoethyl)pyridineHMDB
2-(2-Aminoethyl)pyridine monohydrochlorideHMDB
Chemical FormulaC7H10N2
Average Molecular Weight122.17
Monoisotopic Molecular Weight122.0844
IUPAC Name2-(pyridin-2-yl)ethan-1-amine
Traditional Name2-pyridylethylamine
CAS Registry Number2706-56-1
SMILES
NCCC1=CC=CC=N1
InChI Identifier
InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2
InChI KeyXPQIPUZPSLAZDV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent2-arylethylamines
Alternative Parents
Substituents
  • 2-arylethylamine
  • Aralkylamine
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.12ALOGPS
logP0.2ChemAxon
logS-0.05ALOGPS
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.55 m³·mol⁻¹ChemAxon
Polarizability13.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(2-Aminoethyl)pyridine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(2-Aminoethyl)pyridine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(2-Aminoethyl)pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001l-9200000000-cf4e95dcb4fa7079c6deSpectrum
Predicted GC-MS2-(2-Aminoethyl)pyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-0900000000-d630bea85e1ab7864bd12020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, positivesplash10-0a4i-4900000000-c8cde45c10d553aa822d2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-00di-0900000000-6821cfeccc3f3b6858222020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-00di-0900000000-4c57d887739d564029b92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-00di-0900000000-465b023461e0aa8240e02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-00di-0900000000-aa263db2501adc1d183b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-05fr-0900000000-95f946220fdfb93dd49e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-0ab9-0900000000-62b49056e6ca96a7c5412020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0ab9-0900000000-0bc6a14dac59d867057d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0a4i-0900000000-d6340398685bb304ab0a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0a4i-0900000000-4009050dde8ae8bb73ab2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0a4i-1900000000-f484ff19a870989b1a962020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0a4i-2900000000-99088cc478159ceb673a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0a4i-5900000000-bdee3e2b5a785eb8784a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 8V, positivesplash10-0a4i-0900000000-65229057caef4865ec6d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 8V, positivesplash10-004i-9000000000-883efdc948eb18cc262f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0a4i-0900000000-1b026d50d1b0e3325d152020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0a4i-2900000000-59297aa0abbe970603b02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0a4i-6900000000-cc6f303bd9105e044dd72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0a6s-9300000000-ca8cadbc68483c537c7a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0ufs-9100000000-949abe8465465e8e12862020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-0udi-9000000000-c7b502c1722bd109ea7d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 8V, positivesplash10-004i-9000000000-d4dd7212a2b8651ececd2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0a4i-4900000000-2fa14e52fd83ff5e7e542021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-bacf9e59f60bf33265dc2021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0244915
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID68424
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Pyridylethylamine
METLIN IDNot Available
PubChem Compound75919
PDB IDNot Available
ChEBI ID74024
References
General References
  1. Flynn SB, Gristwood RW, Owen DA: Differentiation of the roles of histamine H1- and H2-receptors in the mediation of the effects of histamine in the isolated working heart of the guinea-pig. Br J Pharmacol. 1979 Jan;65(1):127-37. doi: 10.1111/j.1476-5381.1979.tb17341.x. [PubMed:32943 ]