2,4,6-trimethylbenzamide

• ChemBase ID: 79132
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: O=C(c1c(cc(cc1C)C)C)N
• Canonical SMILES: NC(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H13NO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H2,11,12)
• InChIKey: QQAUZRKAWHZNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylbenzamide
• IUPAC Traditional name: 2,4,6-trimethylbenzamide
• Synonyms: 2,4,6-trimethylbenzamide

Database IDs

• MDL Number: MFCD00025479
• PubChem SID: 162043895
• PubChem CID: 246686

CALCULATED PROPERTIES

• Acid pKa: 15.439411
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3641498
• LogD (pH = 7.4): 2.3641503
• Log P: 2.3641503
• Molar Refractivity: 50.26 cm^3
• Polarizability: 18.45251 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true