Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7067952

Structure

InChI Key XXJMDOIBGIZHNR-UHFFFAOYSA-N
Smiles CCOc1ccc(OCC)c(c1)N(CC)CC
InChI
InChI=1S/C14H23NO2/c1-5-15(6-2)13-11-12(16-7-3)9-10-14(13)17-8-4/h9-11H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H23N1O2
Molecular Weight 237.17
AlogP 3.33
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 21.7
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 35945-16-5
NORMAN SUSDAT
PubChem 118897
ChemSpider 106242.0