Showing Compound Card for Methylnicotine (CDB005656)

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Record Information
Version1.0
Created at2020-04-27 16:42:33 UTC
Updated at2021-01-04 18:49:05 UTC
CannabisDB IDCDB005656
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethylnicotine
Description6-Methylnicotine or (+/-)-6-Methylnicotine is a methylated derivative of nicotine in which the methyl group is substituted at C-6 of the pyridine ring. It belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. 6-Methylnicotine is one of several structural isomers of methylnicotine wherein the methyl group is substituted at different positions of the pyridine and pyrrolidine rings. Methylnicotines are found in cannabis smoke. 6-Methylnicotine is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC11H16N2
Average Molecular Weight176.26
Monoisotopic Molecular Weight176.1313
IUPAC Name2-methyl-5-(1-methylpyrrolidin-2-yl)pyridine
Traditional Name2-methyl-5-(1-methylpyrrolidin-2-yl)pyridine
CAS Registry NumberNot Available
SMILES
CN1CCCC1C1=CN=C(C)C=C1
InChI Identifier
InChI=1S/C11H16N2/c1-9-5-6-10(8-12-9)11-4-3-7-13(11)2/h5-6,8,11H,3-4,7H2,1-2H3
InChI KeySWNIAVIKMKSDBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyrrolidinylpyridines
Direct ParentPyrrolidinylpyridines
Alternative Parents
Substituents
  • Pyrrolidinylpyridine
  • Alkaloid or derivatives
  • Methylpyridine
  • Aralkylamine
  • N-alkylpyrrolidine
  • Heteroaromatic compound
  • Pyrrolidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen 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
logP1.52ALOGPS
logP1.29ChemAxon
logS-0.67ALOGPS
pKa (Strongest Basic)8.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area16.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.25 m³·mol⁻¹ChemAxon
Polarizability20.94 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-004i-0900000000-4c9ed219b1eb12dfc6932020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-004i-0900000000-2c64f1eef1cd95612c2a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-004i-0900000000-560f92dde7ee11caed282020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-004j-0900000000-1b7f57a19b86adbc3f4e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-002b-0900000000-d6163066398c32447b2e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0005-0900000000-5afecbe92f20941309eb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-007n-1900000000-ce5e843d67ae8e2880c22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-001l-1900000000-38411de245e8ad9e22fb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, positivesplash10-001l-1900000000-460d14466f72fb0d5fce2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-001i-2900000000-80021fc5ab83d60513622020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, positivesplash10-001i-3900000000-6e3380a46b48238963002020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 19V, positivesplash10-001i-5900000000-4568ba911595db96b4eb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-00dj-0900000000-7137e907fd4e9df1aea12020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-001i-0900000000-91b849a68a5dea2fce4f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0002-0900000000-aa9ce3b250d40ca79fd52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-0002-0900000000-d61a4865b8cf34790c832020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-000t-0900000000-4f4b2944e6ffb904672d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-001i-0900000000-fba64c0223e3b280efac2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-001i-0900000000-7f0f0e517bbf1688a7352020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-001i-1900000000-e632b4f4fbf05502a10a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, positivesplash10-001i-3900000000-1aff8314ea4483ad90ea2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-001i-0900000000-1ce0172fff118479f9eb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-00di-3900000000-5ae7e7b9e966e624293c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-05i3-9800000000-86ea1942de4cb2b6ac162020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, positivesplash10-05r3-9400000000-dd916cd6e2da48c64ab62020-07-22View 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 ID4199770
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5020711
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available