Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E5635R949A
EPA CompTox DTXSID1052610

Structure

InChI Key CIPVVROJHKLHJI-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(C)ccc1
InChI
InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H17N1
Molecular Weight 163.14
AlogP 2.84
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 3.24
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 91-67-8
NORMAN SUSDAT
FDA SRS E5635R949A
PubChem 66679
ChemSpider 60045.0