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

• ChemBase ID: 124658
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: n1c(n(c2c1cccc2)C)CNC.Cl.Cl
• Canonical SMILES: CNCc1nc2c(n1C)cccc2.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2;;/h3-6,11H,7H2,1-2H3;2*1H
• InChIKey: XIFKUDUTVDGTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17430439
• PubChem SID: 162219011
• PubChem CID: 47000733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5126284
• LogD (pH = 7.4): 0.21022512
• Log P: 1.1146953
• Molar Refractivity: 52.4402 cm^3
• Polarizability: 21.669878 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.949

Product Information

• Purity: 95%
• Salt Data: 2 HCl