Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NNP3VEH42Y
EPA CompTox DTXSID80203037

Structure

InChI Key COYLNHITVXBZPK-UHFFFAOYSA-N
Smiles COc1cc(ccc1)C1(CCN(C)CC1)C#N
InChI
InChI=1S/C14H18N2O/c1-16-8-6-14(11-15,7-9-16)12-4-3-5-13(10-12)17-2/h3-5,10H,6-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N2O1
Molecular Weight 230.14
AlogP 2.18
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 36.26
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 5460-79-7
NORMAN SUSDAT
FDA SRS NNP3VEH42Y
PubChem 79580
ChemSpider 71888.0