Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30192826

Structure

InChI Key YDJXNYNKKXZBMP-UHFFFAOYSA-N
Smiles O=C1CCN(CCc2ccccc2)CC1
InChI
InChI=1S/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N1O1
Molecular Weight 203.13
AlogP 1.89
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 20.31
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 39742-60-4
NORMAN SUSDAT
PubChem 96437
ChemSpider 79817.0