Showing Compound Card for 2-[(METHYLAMINO)METHYL]PYRIDINE (CDB005495)

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Record Information
Version1.0
Created at2020-04-27 16:26:18 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005495
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-[(METHYLAMINO)METHYL]PYRIDINE
Description2-[(Methylamino)methyl]pyridine also known as N-Methylpyridine-2-methanamine or DMAP amine, 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-[(Methylamino)methyl]pyridine is a very strong basic compound (based on its pKa). 2-[(Methylamino)methyl]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
DMAP amineMeSH
N-Methyl-1-(pyridin-2-yl)methanamineMeSH
N-Methyl-1-(pyridine-2-yl)methane amineMeSH
Chemical FormulaC7H10N2
Average Molecular Weight122.17
Monoisotopic Molecular Weight122.0844
IUPAC Namemethyl[(pyridin-2-yl)methyl]amine
Traditional Namemethyl(pyridin-2-ylmethyl)amine
CAS Registry Number21035-59-6
SMILES
CNCC1=CC=CC=N1
InChI Identifier
InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3
InChI KeyOOTKJPZEEVPWCR-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
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP0.31ALOGPS
logP0.4ChemAxon
logS-0.1ALOGPS
pKa (Strongest Basic)8.56ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.63 m³·mol⁻¹ChemAxon
Polarizability13.85 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-[(METHYLAMINO)METHYL]PYRIDINE, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View 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 ID80089
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88757
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available