Showing Compound Card for 2-Aminomethylquinoline (CDB005723)

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Record Information
Version1.0
Created at2020-04-27 16:49:17 UTC
Updated at2021-01-04 18:49:11 UTC
CannabisDB IDCDB005723
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Aminomethylquinoline
Description2-Aminomethylquinoline also known as 2-Quinolinemethanamine, belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyridine ring to form benzo[b]azabenzene. 2-Aminomethylquinoline is one of several structural isomers of aminomethylquinoline wherein the aminomethyl group is substituted at different positions of quinoline. 2-Aminomethylquinoline exists as a yellow or yellow-brown liquid. Aminomethylquinolines are found in cannabis smoke. 2-Aminomethylquinoline is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Aminomethylquinoline, dihydrochlorideMeSH
2-AminomethylquinolineMeSH
Chemical FormulaC10H10N2
Average Molecular Weight158.2
Monoisotopic Molecular Weight158.0844
IUPAC Name(quinolin-2-yl)methanamine
Traditional Namequinolin-2-ylmethanamine
CAS Registry Number5760-20-3
SMILES
NCC1=NC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C10H10N2/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-6H,7,11H2
InChI KeyHGHPGHVNTQSTNM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNot Available
Direct ParentQuinolines and derivatives
Alternative Parents
Substituents
  • Quinoline
  • 2-pyridylmethylamine
  • Aralkylamine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.38ALOGPS
logP1.34ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)8.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.93 m³·mol⁻¹ChemAxon
Polarizability17.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Aminomethylquinoline, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Aminomethylquinoline, 2 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 ID2282849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3014378
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available