Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HGP7ZD6XCK
EPA CompTox DTXSID2071023

Structure

InChI Key WFUPCNOZIBGAOF-UHFFFAOYSA-N
Smiles CCOc1cc(N2CCCC2)c(OCC)cc1N
InChI
InChI=1S/C14H22N2O2/c1-3-17-13-10-12(16-7-5-6-8-16)14(18-4-2)9-11(13)15/h9-10H,3-8,15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22N2O2
Molecular Weight 250.17
AlogP 2.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 47.72
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 68052-08-4
NORMAN SUSDAT
FDA SRS HGP7ZD6XCK
PubChem 106463
ChemSpider 95848.0