N-tert-butyl-4-methylbenzamide

• ChemBase ID: 293238
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: O=C(NC(C)(C)C)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C12H17NO/c1-9-5-7-10(8-6-9)11(14)13-12(2,3)4/h5-8H,1-4H3,(H,13,14)
• InChIKey: BHVOUXZTZXPBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-methylbenzamide
• IUPAC Traditional name: N-tert-butyl-4-methylbenzamide
• Synonyms: N-(tert-Butyl)-4-methylbenzamide

Database IDs

• CAS Number: 42498-32-8
• MDL Number: MFCD00463097
• PubChem SID: 180678769
• PubChem CID: 576940

CALCULATED PROPERTIES

• Log P: 2.6149433
• Molar Refractivity: 58.8799 cm^3
• Polarizability: 22.294678 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.439188
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.614943
• LogD (pH = 7.4): 2.6149433

PROPERTIES

Product Information

• Purity: 95+%; 97%