2-bromo-N-ethyl-N-phenylbutanamide

• ChemBase ID: 35604
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: C(=O)(N(c1ccccc1)CC)C(Br)CC
• Canonical SMILES: CCN(c1ccccc1)C(=O)C(CC)Br
• InChI: InChI=1S/C12H16BrNO/c1-3-11(13)12(15)14(4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
• InChIKey: DZUHMVCIFVWFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-ethyl-N-phenylbutanamide
• IUPAC Traditional name: 2-bromo-N-ethyl-N-phenylbutanamide
• Synonyms: 2-Bromo-N-ethyl-N-phenylbutanamide

Database IDs

• MDL Number: MFCD12027317
• PubChem SID: 160998911
• PubChem CID: 25219732

CALCULATED PROPERTIES

• Acid pKa: 19.215069
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.245956
• LogD (pH = 7.4): 3.245956
• Log P: 3.245956
• Molar Refractivity: 65.5401 cm^3
• Polarizability: 25.224209 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false