Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50145036

Structure

InChI Key YSCWOBPZXSXBGB-UHFFFAOYSA-N
Smiles CNC1(CCN(Cc2ccccc2)CC1)C(=O)N
InChI
InChI=1S/C14H21N3O/c1-16-14(13(15)18)7-9-17(10-8-14)11-12-5-3-2-4-6-12/h2-6,16H,7-11H2,1H3,(H2,15,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N3O1
Molecular Weight 247.17
AlogP 1.78
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 59.35
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 1024-11-9
NORMAN SUSDAT
PubChem 96411
ChemSpider 87034.0