Showing Compound Card for 2-(Aminomethyl)pyridine (CDB005473)

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Record Information
Version1.0
Created at2020-04-27 16:24:05 UTC
Updated at2021-01-04 20:37:44 UTC
CannabisDB IDCDB005473
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-(Aminomethyl)pyridine
Description2-(Aminomethyl)pyridine also known as 2-Picolylamine belongs to the class of organic compounds known as 2-pyridylmethylamines. These are aromatic heterocyclic compounds containing a pyridine ring which is substituted at the 2-position with a methylamine. 2 (Aminomethyl)pyridine is also classified as an aralkylamine. 2-(Aminomethyl)pyridine is one of several isomers of aminomethylpyridine wherein the aminomethyl group is attached at different positions around the pyridine ring relative to the pyridinyl nitrogen. 2-(Aminomethyl)pyridine is a strongly basic compound (based on its pka). It exists as a clear, colorless liquid and is usually prepared by hydrogenation of 2-cyanopyridine. 2-(Aminomethyl)pyridine has a number of industrial or synthetic chemical applications. It is a common bidentate ligand and a precursor to more complex multidentate ligands. It is also used as a key precursor to synthesize various ionic liquids through the formation of β-amino alcohols as intermediates. The LD50 of 2-(Aminomethyl)pyridine is low, being 750 mg/kg (oral). 2-(Aminomethyl)pyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(Aminomethyl)pyridineMeSH
2-PicolamineMeSH
Pyridin-2-ylmethanamineChEMBL
2-AminomethylpyridineChEMBL
2-Pyridyl-methylamineChEMBL
Chemical FormulaC6H8N2
Average Molecular Weight108.14
Monoisotopic Molecular Weight108.0687
IUPAC Name(pyridin-2-yl)methanamine
Traditional Name2-pyridinemethaneamine
CAS Registry Number3731-51-9
SMILES
NCC1=CC=CC=N1
InChI Identifier
InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2
InChI KeyWOXFMYVTSLAQMO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-pyridylmethylamines. These are aromatic heterocyclic compounds contaning a pyridine ring which is substituted at the 2-position with a methylamine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub Class2-pyridylmethylamines
Direct Parent2-pyridylmethylamines
Alternative Parents
Substituents
  • 2-pyridylmethylamine
  • Aralkylamine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • 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
logP-0.19ALOGPS
logP-0.037ChemAxon
logS0.07ALOGPS
pKa (Strongest Basic)8.31ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.85 m³·mol⁻¹ChemAxon
Polarizability11.75 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-(Aminomethyl)pyridine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Aminomethyl)pyridine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-4cf6d8667520d7aafeff2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-de2477fdb85c603539d52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9000000000-9c64d686ca893dd37b982016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-27bccc14131a26cc76dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3900000000-52f1e1d45c8d52cf71fd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9000000000-294e2993a21c8d9fec852016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC17926
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19509
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available