N-[3-(1H-1,3-benzodiazol-2-yl)propyl]acetamide

• ChemBase ID: 257130
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H15N3O/c1-9(16)13-8-4-7-12-14-10-5-2-3-6-11(10)15-12/h2-3,5-6H,4,7-8H2,1H3,(H,13,16)(H,14,15)
• InChIKey: CZDZBPPGPIZFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00447634
• PubChem SID: 164313040
• PubChem CID: 1620624

CALCULATED PROPERTIES

• Acid pKa: 11.834337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5653795
• LogD (pH = 7.4): 0.7988701
• Log P: 0.80295944
• Molar Refractivity: 61.6671 cm^3
• Polarizability: 25.067707 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.591

Product Information

• Purity: 95%