Showing Compound Card for 2,4-Dimethylquinoline (CDB005536)

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Record Information
Version1.0
Created at2020-04-27 16:30:22 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005536
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,4-Dimethylquinoline
Description2,4-Dimethylquinoline 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. 2,4-Dimethylquinoline is a dimethylated derivative of quinoline and one of several structural isomers of dimethylquinoline which is substituted by two methyl groups at different positions. 2,4-Dimethylquinoline exists as a clear, colorless liquid. It has been detected, but not quantified in several plants including tea. 2,4-Dimethylquinoline is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
24-DimethylquinolineChEMBL
24-Dimethyl-quinolineChEMBL
Chemical FormulaC11H11N
Average Molecular Weight157.21
Monoisotopic Molecular Weight157.0891
IUPAC Name2,4-dimethylquinoline
Traditional Name2,4-dimethylquinoline
CAS Registry Number1198-37-4
SMILES
CC1=NC2=CC=CC=C2C(C)=C1
InChI Identifier
InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3
InChI KeyZTNANFDSJRRZRJ-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
  • Methylpyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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
logP2.96ALOGPS
logP2.78ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)5.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.61 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-399d4cf94078c01fb7572016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-b50e7c07ab47f94709ef2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1900000000-9e538f46b50f84ecf6142016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-9cf1befa3ad88f4ac9752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-e94c6982eb08e23e4adc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-42626eb7bc110bf069b92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-2f7d7fa0b6008e9e6a4c2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-2f7d7fa0b6008e9e6a4c2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1900000000-f002a78773703fdcd3542021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-822bcea8a176c5a2edda2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-822bcea8a176c5a2edda2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-37509947184b6ff6237f2021-10-21View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0302385
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004387
KNApSAcK IDNot Available
Chemspider ID13879
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