2-bromo-N-(2-phenylethyl)propanamide

• ChemBase ID: 13379
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: c1cccc(c1)CCNC(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)NCCc1ccccc1
• InChI: InChI=1S/C11H14BrNO/c1-9(12)11(14)13-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
• InChIKey: KYGVWQHKDRIQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-phenylethyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(2-phenylethyl)propanamide
• Synonyms: 2-Bromo-N-phenethyl-propionamide

Database IDs

• MDL Number: MFCD01615482
• PubChem SID: 160976686
• PubChem CID: 3152226

CALCULATED PROPERTIES

• Acid pKa: 13.386416
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4981253
• LogD (pH = 7.4): 2.498125
• Log P: 2.4981253
• Molar Refractivity: 60.9608 cm^3
• Polarizability: 23.41187 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