Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2BVH85L4C3
EPA CompTox DTXSID90195030

Structure

InChI Key YXDQCHJILIFZBY-UHFFFAOYSA-N
Smiles OCC1(CCNCC1)c1ccccc1
InChI
InChI=1S/C12H17NO/c14-10-12(6-8-13-9-7-12)11-4-2-1-3-5-11/h1-5,13-14H,6-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N1O1
Molecular Weight 191.13
AlogP 1.3
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 32.26
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 4220-08-0
NORMAN SUSDAT
FDA SRS 2BVH85L4C3
PubChem 77896
ChemSpider 70288.0