2-bromo-3,3-dimethyl-N-(2,4,6-trimethylphenyl)butanamide

• ChemBase ID: 81931
• Molecular Formular: C15H22BrNO
• Molecular Mass: 312.24528
• Monoisotopic Mass: 311.08847633
• SMILES: N(c1c(cc(cc1C)C)C)C(=O)C(C(C)(C)C)Br
• Canonical SMILES: O=C(C(C(C)(C)C)Br)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C15H22BrNO/c1-9-7-10(2)12(11(3)8-9)17-14(18)13(16)15(4,5)6/h7-8,13H,1-6H3,(H,17,18)
• InChIKey: YEQMZJDDNCOHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3-dimethyl-N-(2,4,6-trimethylphenyl)butanamide
• IUPAC Traditional name: 2-bromo-3,3-dimethyl-N-(2,4,6-trimethylphenyl)butanamide
• Synonyms: 2-Bromo-3,3-dimethyl-N-(2,4,6-trimethylphenyl)-n-butyramide; N1-mesityl-2-bromo-3,3-dimethylbutanamide

Database IDs

• CAS Number: 69959-87-1
• MDL Number: MFCD00831958
• PubChem SID: 162069050
• PubChem CID: 2735564

CALCULATED PROPERTIES

• Acid pKa: 14.156193
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3083196
• LogD (pH = 7.4): 5.3083196
• Log P: 5.3083196
• Molar Refractivity: 81.6689 cm^3
• Polarizability: 30.488081 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 185-188°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%