Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3062811

Structure

InChI Key PMRRSCWLXKOMSK-UHFFFAOYSA-N
Smiles CCCCN(CCO)c1ccccc1
InChI
InChI=1S/C12H19NO/c1-2-3-9-13(10-11-14)12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19N1O1
Molecular Weight 193.15
AlogP 2.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 23.47
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 3046-94-4
NORMAN SUSDAT
PubChem 18271
ChemSpider 21159766.0