Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V6MX586H2M
EPA CompTox DTXSID20234587

Structure

InChI Key INHPLXJZZJIRNN-UHFFFAOYSA-N
Smiles O=CN1CCN(Cc2cc3c(OCC3)cc2)CC1
InChI
InChI=1S/C14H18N2O2/c17-11-16-6-4-15(5-7-16)10-12-1-2-14-13(9-12)3-8-18-14/h1-2,9,11H,3-8,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18N2O2
Molecular Weight 246.14
AlogP 0.9
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 32.78
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 85392-07-0
NORMAN SUSDAT
FDA SRS V6MX586H2M
PubChem 3020662
ChemSpider 2287497.0