4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-N,N-dimethylaniline dihydrochloride

• ChemBase ID: 124411
• Molecular Formular: C15H24Cl2N4
• Molecular Mass: 331.28386
• Monoisotopic Mass: 330.13780215
• SMILES: n1cn(cc1)CCCNCc1ccc(N(C)C)cc1.Cl.Cl
• Canonical SMILES: CN(c1ccc(cc1)CNCCCn1cncc1)C.Cl.Cl
• InChI: InChI=1S/C15H22N4.2ClH/c1-18(2)15-6-4-14(5-7-15)12-16-8-3-10-19-11-9-17-13-19;;/h4-7,9,11,13,16H,3,8,10,12H2,1-2H3;2*1H
• InChIKey: HQBWLTWDXNSBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-N,N-dimethylaniline dihydrochloride
• IUPAC Traditional name: 4-({[3-(imidazol-1-yl)propyl]amino}methyl)-N,N-dimethylaniline dihydrochloride
• Synonyms: 4-(((3-(1H-imidazol-1-yl)propyl)amino)methyl)-N,N-dimethylaniline dihydrochloride

Database IDs

• PubChem SID: 162218764
• PubChem CID: 44120306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1785834
• LogD (pH = 7.4): -0.88478
• Log P: 1.6065252
• Molar Refractivity: 80.5405 cm^3
• Polarizability: 30.38439 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl