Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070671

Structure

InChI Key LWCNNIJUQDICTR-UHFFFAOYSA-N
Smiles CCCCOc1cc(N2CCCC2)c(OCCCC)cc1N
InChI
InChI=1S/C18H30N2O2/c1-3-5-11-21-17-14-16(20-9-7-8-10-20)18(13-15(17)19)22-12-6-4-2/h13-14H,3-12,19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H30N2O2
Molecular Weight 306.23
AlogP 4.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 47.72
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 67828-47-1
NORMAN SUSDAT
PubChem 105731
ChemSpider 95295.0