1-[3-(dimethylamino)propyl]-2-methyl-1H-1,3-benzodiazol-5-amine trihydrochloride

• ChemBase ID: 124409
• Molecular Formular: C13H23Cl3N4
• Molecular Mass: 341.70752
• Monoisotopic Mass: 340.0988298
• SMILES: n1c(n(c2c1cc(cc2)N)CCCN(C)C)C.Cl.Cl.Cl
• Canonical SMILES: CN(CCCn1c(C)nc2c1ccc(c2)N)C.Cl.Cl.Cl
• InChI: InChI=1S/C13H20N4.3ClH/c1-10-15-12-9-11(14)5-6-13(12)17(10)8-4-7-16(2)3;;;/h5-6,9H,4,7-8,14H2,1-3H3;3*1H
• InChIKey: VGZHWGZOXWKBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]-2-methyl-1H-1,3-benzodiazol-5-amine trihydrochloride
• IUPAC Traditional name: 1-[3-(dimethylamino)propyl]-2-methyl-1,3-benzodiazol-5-amine trihydrochloride
• Synonyms: 1-(3-(dimethylamino)propyl)-2-methyl-1H-benzo[d]imidazol-5-amine trihydrochloride

Database IDs

• PubChem SID: 162218762
• PubChem CID: 51051984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9204044
• LogD (pH = 7.4): -1.8115157
• Log P: 0.8559231
• Molar Refractivity: 71.8908 cm^3
• Polarizability: 28.233437 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 HCl