2-bromo-N-(2,4,6-trimethylphenyl)propanamide

• ChemBase ID: 34757
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: N(c1c(cc(cc1C)C)C)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C12H16BrNO/c1-7-5-8(2)11(9(3)6-7)14-12(15)10(4)13/h5-6,10H,1-4H3,(H,14,15)
• InChIKey: PFUNDKIYLSGFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,4,6-trimethylphenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(2,4,6-trimethylphenyl)propanamide
• Synonyms: 2-Bromo-N-mesitylpropanamide

Database IDs

• MDL Number: MFCD00510153
• PubChem SID: 160998064
• PubChem CID: 12546834

CALCULATED PROPERTIES

• Acid pKa: 14.193581
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.042824
• LogD (pH = 7.4): 4.042824
• Log P: 4.042824
• Molar Refractivity: 68.2752 cm^3
• Polarizability: 25.007936 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false