[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amine

• ChemBase ID: 33120
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c2c([nH]c1CNC)cc(c(c2)C)C
• Canonical SMILES: CNCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C11H15N3/c1-7-4-9-10(5-8(7)2)14-11(13-9)6-12-3/h4-5,12H,6H2,1-3H3,(H,13,14)
• InChIKey: JRKQGSCJUPQTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 938458-93-6
• MDL Number: MFCD09055241
• PubChem SID: 160996427
• PubChem CID: 25219070

CALCULATED PROPERTIES

• Acid pKa: 11.965787
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7064917
• LogD (pH = 7.4): 1.0097557
• Log P: 1.917862
• Molar Refractivity: 57.6259 cm^3
• Polarizability: 23.43484 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