N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase ID: 256540
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)CC
• Canonical SMILES: CCC(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H15N3O/c1-2-12(16)13-8-7-11-14-9-5-3-4-6-10(9)15-11/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,15)
• InChIKey: QNEQDAQMQXMDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide

Database IDs

• MDL Number: MFCD00791261
• PubChem SID: 164312450
• PubChem CID: 732403

CALCULATED PROPERTIES

• Acid pKa: 11.805764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9881259
• LogD (pH = 7.4): 1.2109882
• Log P: 1.2148341
• Molar Refractivity: 61.539 cm^3
• Polarizability: 25.06763 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.741

Product Information

• Purity: 95%