Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 340B6Q764V
EPA CompTox DTXSID7046415

Structure

InChI Key RYOOHIUJEJZCFT-UHFFFAOYSA-N
Smiles CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1
InChI
InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H32N2O2
Molecular Weight 320.25
AlogP 3.25
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 41.57
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 54-30-8
NORMAN SUSDAT
FDA SRS 340B6Q764V
PubChem 5902
ChemSpider 5691.0