(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amine dihydrochloride

• ChemBase ID: 124645
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: n1c([nH]c2c1cccc2)CNC.Cl.Cl
• Canonical SMILES: CNCc1nc2c([nH]1)cccc2.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c1-10-6-9-11-7-4-2-3-5-8(7)12-9;;/h2-5,10H,6H2,1H3,(H,11,12);2*1H
• InChIKey: CNFKFLUGCPBOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)amine dihydrochloride
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)amine dihydrochloride
• Synonyms: 1-(1H-benzo[d]imidazol-2-yl)-N-methylmethanamine dihydrochloride; N-(1H-benzimidazol-2-ylmethyl)-N-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD07161795
• PubChem SID: 162218998
• PubChem CID: 13169407

CALCULATED PROPERTIES

• Acid pKa: 11.485952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7340839
• LogD (pH = 7.4): -0.011575198
• Log P: 0.8910193
• Molar Refractivity: 47.5435 cm^3
• Polarizability: 19.908129 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%
• Salt Data: 2 HCl