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

Structure

InChI Key PFMHXSKWMSCZAH-UHFFFAOYSA-N
Smiles C[N+](C)(CCCN)Cc1ccccc1
InChI
InChI=1S/C12H21N2/c1-14(2,10-6-9-13)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11,13H2,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H21N2
Molecular Weight 193.17
AlogP 1.61
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 26.02
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 61789-70-6
NORMAN SUSDAT