Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NEZ417265P
EPA CompTox DTXSID80862567

Structure

InChI Key BPXIOWINQPQVOY-UHFFFAOYSA-N
Smiles CCN(CC)CCOc1ccccc1Cc1ccccc1
InChI
InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-13-9-8-12-18(19)16-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H25N1O1
Molecular Weight 283.19
AlogP 4.0
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 12.47
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 1157-87-5
NORMAN SUSDAT
FDA SRS NEZ417265P
PubChem 68950
ChemSpider 62173.0