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

• ChemBase ID: 34632
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1ccc2c(c1)nc(n2C)CNC.Cl
• Canonical SMILES: CNCc1nc2c(n1C)cccc2.Cl
• InChI: InChI=1S/C10H13N3.ClH/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2;/h3-6,11H,7H2,1-2H3;1H
• InChIKey: TUJKLAZGCGYNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine hydrochloride
• Synonyms: N-Methyl-N-[(1-methyl-1H-benzimidazol-2-yl)-methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD12027123
• PubChem SID: 160997939
• PubChem CID: 46736967

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false