N-(1H-1,3-benzodiazol-2-ylmethyl)-2-methylpropanamide

• ChemBase ID: 257107
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c([nH]c2c1cccc2)CNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H15N3O/c1-8(2)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: KBFKODIOYYFXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-methylpropanamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-methylpropanamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-2-methylpropanamide

Database IDs

• MDL Number: MFCD00522701
• PubChem SID: 164313017
• PubChem CID: 949147

CALCULATED PROPERTIES

• Acid pKa: 11.473444
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3949128
• LogD (pH = 7.4): 1.5189171
• Log P: 1.5208076
• Molar Refractivity: 61.4141 cm^3
• Polarizability: 25.066746 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.211

Product Information

• Purity: 95%