Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5066241

Structure

InChI Key ITCVZBUCTCGFHF-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)C(=CC=O)c1ccc(cc1)N(C)C
InChI
InChI=1S/C19H22N2O/c1-20(2)17-9-5-15(6-10-17)19(13-14-22)16-7-11-18(12-8-16)21(3)4/h5-14H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N2O1
Molecular Weight 294.17
AlogP 3.45
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 23.55
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 17665-72-4
NORMAN SUSDAT
PubChem 87218
ChemSpider 78679.0