[(3-chlorophenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine dihydrochloride

• ChemBase ID: 123950
• Molecular Formular: C13H18Cl3N3
• Molecular Mass: 322.66112
• Monoisotopic Mass: 321.05663063
• SMILES: n1cn(cc1)CCCNCc1cc(Cl)ccc1.Cl.Cl
• Canonical SMILES: Clc1cccc(c1)CNCCCn1cncc1.Cl.Cl
• InChI: InChI=1S/C13H16ClN3.2ClH/c14-13-4-1-3-12(9-13)10-15-5-2-7-17-8-6-16-11-17;;/h1,3-4,6,8-9,11,15H,2,5,7,10H2;2*1H
• InChIKey: DRLUPKQNIGDXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chlorophenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine dihydrochloride
• IUPAC Traditional name: [(3-chlorophenyl)methyl][3-(imidazol-1-yl)propyl]amine dihydrochloride
• Synonyms: N-(3-chlorobenzyl)-3-(1H-imidazol-1-yl)propan-1-amine dihydrochloride

Database IDs

• PubChem SID: 162218303
• PubChem CID: 45596437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6168218
• LogD (pH = 7.4): -0.13775405
• Log P: 2.102526
• Molar Refractivity: 70.9167 cm^3
• Polarizability: 27.405449 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl