2-bromo-N-(2,3-dimethylphenyl)-3-methylbutanamide

• ChemBase ID: 254247
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)Nc1cccc(c1C)C)Br)C
• InChI: InChI=1S/C13H18BrNO/c1-8(2)12(14)13(16)15-11-7-5-6-9(3)10(11)4/h5-8,12H,1-4H3,(H,15,16)
• InChIKey: UDJXCQKCPQCICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,3-dimethylphenyl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(2,3-dimethylphenyl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(2,3-dimethylphenyl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD09944887
• PubChem SID: 164310157
• PubChem CID: 24705484

CALCULATED PROPERTIES

• Acid pKa: 13.668469
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4168973
• LogD (pH = 7.4): 4.4168973
• Log P: 4.4168973
• Molar Refractivity: 72.2296 cm^3
• Polarizability: 26.905273 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 3.669

Product Information

• Purity: 95%