2-bromo-N-(3-ethylphenyl)butanamide

• ChemBase ID: 35712
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: C(=O)(Nc1cc(ccc1)CC)C(Br)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)C(CC)Br
• InChI: InChI=1S/C12H16BrNO/c1-3-9-6-5-7-10(8-9)14-12(15)11(13)4-2/h5-8,11H,3-4H2,1-2H3,(H,14,15)
• InChIKey: BGHIPYYCDXBKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-ethylphenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(3-ethylphenyl)butanamide
• Synonyms: 2-Bromo-N-(3-ethylphenyl)butanamide

Database IDs

• MDL Number: MFCD12027355
• PubChem SID: 160999019
• PubChem CID: 25219770

CALCULATED PROPERTIES

• Acid pKa: 13.5355625
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.983072
• LogD (pH = 7.4): 3.9830716
• Log P: 3.983072
• Molar Refractivity: 67.3178 cm^3
• Polarizability: 25.151646 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false