Showing Compound Card for Phenylmethylguanidine (CDB006053)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Not Available
Record Information
Version1.0
Created at2020-04-27 17:24:40 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006053
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePhenylmethylguanidine
DescriptionN-methyl-n-phenyl-guanidine belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. N-methyl-n-phenyl-guanidine is a very strong basic compound (based on its pKa). N-methyl-n-phenyl-guanidine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC8H11N3
Average Molecular Weight149.2
Monoisotopic Molecular Weight149.0953
IUPAC NameN-methyl-N-phenylguanidine
Traditional NameN-methyl-N-phenylguanidine
CAS Registry Number20600-59-3
SMILES
CN(C(N)=N)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11N3/c1-11(8(9)10)7-5-3-2-4-6-7/h2-6H,1H3,(H3,9,10)
InChI KeyDSJVSLJDQPTJSK-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
logP0.29ALOGPS
logP1.12ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)11.05ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.11 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.43 m³·mol⁻¹ChemAxon
Polarizability16.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 ID9084
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9456
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available