N-tert-butyl-2-methylbenzamide

• ChemBase ID: 796144
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(c(cccc1)C)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1ccccc1C)NC(C)(C)C
• InChI: InChI=1S/C12H17NO/c1-9-7-5-6-8-10(9)11(14)13-12(2,3)4/h5-8H,1-4H3,(H,13,14)
• InChIKey: SHVJWMYCHXFRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-methylbenzamide
• IUPAC Traditional name: N-tert-butyl-2-methylbenzamide
• Synonyms: N-(tert-Butyl)-2-MethylbenzaMide

Database IDs

• CAS Number: 104847-07-6

CALCULATED PROPERTIES

• Acid pKa: 15.537752
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.614943
• LogD (pH = 7.4): 2.6149433
• Log P: 2.6149433
• Molar Refractivity: 58.8799 cm^3
• Polarizability: 22.295652 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%