methyl({[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl})amine dihydrochloride

• ChemBase ID: 125041
• Molecular Formular: C13H21Cl2N3
• Molecular Mass: 290.23194
• Monoisotopic Mass: 289.11125305
• SMILES: n1(c(nc2c1cccc2)CNC)CC(C)C.Cl.Cl
• Canonical SMILES: CNCc1nc2c(n1CC(C)C)cccc2.Cl.Cl
• InChI: InChI=1S/C13H19N3.2ClH/c1-10(2)9-16-12-7-5-4-6-11(12)15-13(16)8-14-3;;/h4-7,10,14H,8-9H2,1-3H3;2*1H
• InChIKey: KXMXYMWIGGFRHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl})amine dihydrochloride
• IUPAC Traditional name: methyl({[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl})amine dihydrochloride
• Synonyms: 1-(1-isobutyl-1H-benzo[d]imidazol-2-yl)-N-methylmethanamine dihydrochloride

Database IDs

• PubChem SID: 162219394
• PubChem CID: 56723896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2664009
• LogD (pH = 7.4): 1.456833
• Log P: 2.3589985
• Molar Refractivity: 66.1844 cm^3
• Polarizability: 27.210848 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl