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

• ChemBase ID: 258913
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H19N3O/c1-14(2,3)13(18)15-9-8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: UNNWFVAPBAIWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04459224
• PubChem SID: 164314823
• PubChem CID: 751340

CALCULATED PROPERTIES

• Acid pKa: 11.805765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.087126
• LogD (pH = 7.4): 2.3099887
• Log P: 2.3138347
• Molar Refractivity: 70.6145 cm^3
• Polarizability: 28.758278 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%