Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068303

Structure

InChI Key KKHWAYLPKGKYTI-UHFFFAOYSA-N
Smiles CCN(CCOc1ccccc1)c1ccccc1
InChI
InChI=1S/C16H19NO/c1-2-17(15-9-5-3-6-10-15)13-14-18-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N1O1
Molecular Weight 241.15
AlogP 3.59
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 12.47
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 41378-51-2
NORMAN SUSDAT
PubChem 170498
ChemSpider 149069.0