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

• ChemBase ID: 258915
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H17N3O/c1-9(2)13(17)14-8-7-12-15-10-5-3-4-6-11(10)16-12/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: AAXZIJMOAMLXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00573140
• PubChem SID: 164314825
• PubChem CID: 955343

CALCULATED PROPERTIES

• Acid pKa: 11.805765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5311121
• LogD (pH = 7.4): 1.7539744
• Log P: 1.7578204
• Molar Refractivity: 66.1135 cm^3
• Polarizability: 26.912842 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%