Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2VO6TC90PU
EPA CompTox DTXSID8045640

Structure

InChI Key CKWHSYRZDLWQFV-UHFFFAOYSA-N
Smiles CCC(C(=O)OCCN(CC)CC)c1ccccc1
InChI
InChI=1S/C16H25NO2/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H25N1O2
Molecular Weight 263.19
AlogP 3.07
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 29.54
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 14007-64-8
NORMAN SUSDAT
FDA SRS 2VO6TC90PU
PubChem 27368
ChemSpider 25466.0