Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VG94UIN7YS
EPA CompTox DTXSID4042175

Structure

InChI Key BRNPMBFYMPUNSK-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCN(CCN)CCN
InChI
InChI=1S/C16H37N3/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17)16-13-18/h2-18H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H37N3
Molecular Weight 271.3
AlogP 3.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 55.28
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 4182-44-9
NORMAN SUSDAT
FDA SRS VG94UIN7YS
PubChem 77847
ChemSpider 70240.0