Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80178519

Structure

InChI Key OZWUDZJANOCZLG-UHFFFAOYSA-N
Smiles NCC1(O)CCN(CCc2ccccc2)CC1
InChI
InChI=1S/C14H22N2O/c15-12-14(17)7-10-16(11-8-14)9-6-13-4-2-1-3-5-13/h1-5,17H,6-12,15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22N2O1
Molecular Weight 234.17
AlogP 1.01
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 49.49
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 23808-42-6
NORMAN SUSDAT
PubChem 90271
ChemSpider 81496.0