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

• ChemBase ID: 258907
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c([nH]c2c1cccc2)CNC(=O)CCC
• Canonical SMILES: CCCC(=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H15N3O/c1-2-5-12(16)13-8-11-14-9-6-3-4-7-10(9)15-11/h3-4,6-7H,2,5,8H2,1H3,(H,13,16)(H,14,15)
• InChIKey: MXDONONSXPZRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03300603
• PubChem SID: 164314817
• PubChem CID: 751089

CALCULATED PROPERTIES

• Acid pKa: 11.473816
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2964944
• LogD (pH = 7.4): 1.4204994
• Log P: 1.42239
• Molar Refractivity: 61.4406 cm^3
• Polarizability: 25.066746 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%