Showing Compound Card for 1-propenyl-3-methyl-2-azaindan (CDB005953)

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Record Information
Version1.0
Created at2020-04-27 17:14:10 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005953
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-propenyl-3-methyl-2-azaindan
Description1-Propenyl-3-methyl-2-azaindan belongs to the class of organic compounds known as benzopyrrolidines and derivatives. These are compounds containing a benzopyrrolidine moiety which consists of a benzene ring fused to a pyrrolidine. Pyrrolidine is a five-membered heterocycle which consists of four carbon atoms and one nitrogen atom. 1-Propenyl-3-methyl-2-azaindan is a moderately basic compound (based on its pka). 1-Propenyl-3-methyl-2-azaindan is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H15N
Average Molecular Weight173.26
Monoisotopic Molecular Weight173.1204
IUPAC Name1-methyl-3-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1H-isoindole
Traditional Name1-methyl-3-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1H-isoindole
CAS Registry NumberNot Available
SMILES
C\C=C\C1NC(C)C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H15N/c1-3-6-12-11-8-5-4-7-10(11)9(2)13-12/h3-9,12-13H,1-2H3/b6-3+
InChI KeyURVPRFDUSBLXJH-ZZXKWVIFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindoles
Direct ParentIsoindoles
Alternative Parents
Substituents
  • Isoindole
  • Isoindoline
  • Aralkylamine
  • Benzenoid
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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
logP2.73ALOGPS
logP2.88ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)8.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.79 m³·mol⁻¹ChemAxon
Polarizability20.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available