Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90162383

Structure

InChI Key KSTBCRYHGOWRJG-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCCNCCCN
InChI
InChI=1S/C20H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21/h22H,2-21H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H44N2
Molecular Weight 312.35
AlogP 5.8
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 19.0
Polar Surface Area 38.05
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 14331-16-9
NORMAN SUSDAT
PubChem 84356
ChemSpider 76097.0