Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070906

Structure

InChI Key YOZOQWSDVMUIEG-UHFFFAOYSA-N
Smiles CCN(Cc1c(OC)cccc1)Cc1c(OC)cccc1
InChI
InChI=1S/C18H23NO2/c1-4-19(13-15-9-5-7-11-17(15)20-2)14-16-10-6-8-12-18(16)21-3/h5-12H,4,13-14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23N1O2
Molecular Weight 285.17
AlogP 3.73
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 21.7
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 67952-94-7
NORMAN SUSDAT
PubChem 106226
ChemSpider 95674.0