Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30997333

Structure

InChI Key QNSAKENZIKRDGL-UHFFFAOYSA-N
Smiles Br.Br.N=1C=2C=CC=CC2N(C1NC3CCNCC3)CC=4C=CC=CC4
InChI
InChI=1/C19H22N4.2BrH/c1-2-6-15(7-3-1)14-23-18-9-5-4-8-17(18)22-19(23)21-16-10-12-20-13-11-16;;/h1-9,16,20H,10-14H2,(H,21,22);2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N4
Molecular Weight 466.04
AlogP 3.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 45.11
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 75970-53-5
NORMAN SUSDAT
PubChem 3018630