methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 25109
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c([nH]c2c1ccc(c2)C)CNC
• Canonical SMILES: CNCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C10H13N3/c1-7-3-4-8-9(5-7)13-10(12-8)6-11-2/h3-5,11H,6H2,1-2H3,(H,12,13)
• InChIKey: CPBXKMCOBFSSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine; methyl[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine; methyl[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: N-methyl-1-(5-methyl-1H-benzimidazol-2-yl)methanamine; N-methyl-1-(6-methyl-1H-benzimidazol-2-yl)methanamine; N-Methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl] amine

Database IDs

• CAS Number: 887571-32-6
• MDL Number: MFCD09055211; MFCD08691451
• PubChem SID: 160988416
• PubChem CID: 25218854

CALCULATED PROPERTIES

• Acid pKa: 11.698674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2210113
• LogD (pH = 7.4): 0.5002043
• Log P: 1.4044406
• Molar Refractivity: 52.5847 cm^3
• Polarizability: 21.671535 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false