Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60239970

Structure

InChI Key KQBAHCLSWALRSC-UHFFFAOYSA-N
Smiles CC(C)CCCCCCNCCNCCN
InChI
InChI=1S/C13H31N3/c1-13(2)7-5-3-4-6-9-15-11-12-16-10-8-14/h13,15-16H,3-12,14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H31N3
Molecular Weight 229.25
AlogP 1.73
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 50.08
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 93963-84-9
NORMAN SUSDAT
PubChem 44147645
ChemSpider 57513974.0