2-bromo-N-(4-methoxyphenyl)-3-methylbutanamide

• ChemBase ID: 252197
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: C(=O)(Nc1ccc(cc1)OC)C(Br)C(C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(C(C)C)Br
• InChI: InChI=1S/C12H16BrNO2/c1-8(2)11(13)12(15)14-9-4-6-10(16-3)7-5-9/h4-8,11H,1-3H3,(H,14,15)
• InChIKey: FHXCLDHAFSJZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-methoxyphenyl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(4-methoxyphenyl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(4-methoxyphenyl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD04406115
• PubChem SID: 164308107
• PubChem CID: 4414641

CALCULATED PROPERTIES

• Acid pKa: 14.011451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2323835
• LogD (pH = 7.4): 3.2323833
• Log P: 3.2323835
• Molar Refractivity: 68.6104 cm^3
• Polarizability: 25.957659 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.446

Product Information

• Purity: 95%