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

• ChemBase ID: 257104
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H21N3O/c1-15(2,3)14(19)16-10-6-9-13-17-11-7-4-5-8-12(11)18-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: MLKHHIVCCPHFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04459339
• PubChem SID: 164313014
• PubChem CID: 2156930

CALCULATED PROPERTIES

• Acid pKa: 11.834336
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3649147
• LogD (pH = 7.4): 2.5984066
• Log P: 2.602496
• Molar Refractivity: 75.3695 cm^3
• Polarizability: 30.603973 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%