Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8052356

Structure

InChI Key UNHPNXMTAQYTRG-UHFFFAOYSA-N
Smiles CCC(C)c1cccc2cccnc12
InChI
InChI=1S/C13H15N/c1-3-10(2)12-8-4-6-11-7-5-9-14-13(11)12/h4-10H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15N1
Molecular Weight 185.12
AlogP 3.75
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.89
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67634-06-4
NORMAN SUSDAT
PubChem 106734
ChemSpider 96066.0