Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J37MWM8NNF
EPA CompTox DTXSID5066611

Structure

InChI Key YWKKLBATUCJUHI-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)N(c1ccccc1)c1ccc(C)cc1
InChI
InChI=1S/C20H19N/c1-16-8-12-19(13-9-16)21(18-6-4-3-5-7-18)20-14-10-17(2)11-15-20/h3-15H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N1
Molecular Weight 273.15
AlogP 5.77
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 3.24
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 20440-95-3
NORMAN SUSDAT
FDA SRS J37MWM8NNF
PubChem 88539
ChemSpider 70239.0