2-bromo-N-(2-methoxyphenyl)-3-methylbutanamide

• ChemBase ID: 254246
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: C(=O)(Nc1c(OC)cccc1)C(Br)C(C)C
• Canonical SMILES: COc1ccccc1NC(=O)C(C(C)C)Br
• InChI: InChI=1S/C12H16BrNO2/c1-8(2)11(13)12(15)14-9-6-4-5-7-10(9)16-3/h4-8,11H,1-3H3,(H,14,15)
• InChIKey: ZYZUKMKPPDUGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04406114
• PubChem SID: 164310156
• PubChem CID: 5112623

CALCULATED PROPERTIES

• Acid pKa: 12.02747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2323833
• LogD (pH = 7.4): 3.2323737
• Log P: 3.2323835
• Molar Refractivity: 68.6104 cm^3
• Polarizability: 25.959574 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.856

Product Information

• Purity: 95%