Showing Compound Card for N-(a-picolidene)-n-propylamine (CDB006050)

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Record Information
Version1.0
Created at2020-04-27 17:24:21 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006050
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-(a-picolidene)-n-propylamine
DescriptionN-(a-picolidene)-n-propylamine, also known as N-Propyl-1-(2-pyridinyl)methanimine, belongs to the class of organic compounds known as aryl alkyl amines. These are amines have the generic structure R-NH-R', where R = aryl group and R'=alkyl group. N-Propyl-1-(2-pyridinyl)methanimine is a strongly basic compound (based on its pka). N-Propyl-1-(2-pyridinyl)methanimine is a secondary amine. N-Propyl-1-(2-pyridinyl)methanimine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC8H12N2
Average Molecular Weight136.2
Monoisotopic Molecular Weight136.1
IUPAC Name2-(2-methylpyridin-3-yl)ethan-1-amine
Traditional Name2-(2-methylpyridin-3-yl)ethanamine
CAS Registry NumberNot Available
SMILES
CC1=C(CCN)C=CC=N1
InChI Identifier
InChI=1S/C8H12N2/c1-7-8(4-5-9)3-2-6-10-7/h2-3,6H,4-5,9H2,1H3
InChI KeySXMVJDCOISNPAR-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP0.44ALOGPS
logP0.3ChemAxon
logS-0.37ALOGPS
pKa (Strongest Basic)9.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.72 m³·mol⁻¹ChemAxon
Polarizability15.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 ID15242886
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20300147
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available