Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID5049362

Structure

InChI Key OIWSIWZBQPTDKI-UHFFFAOYSA-N
Smiles [Br-].CCCCN1C[NH+](C)C=C1
InChI
InChI=1S/C8H16N2/c1-3-4-5-10-7-6-9(2)8-10/h6-7H,3-5,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16N2
Molecular Weight 140.13
AlogP 1.46
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 6.48
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 85100-77-2
NORMAN SUSDAT
PubChem 53249772
ChemSpider 2015992.0