N-(5-bromopentyl)-3-phenylprop-2-enamide

• ChemBase ID: 812842
• Molecular Formular: C14H18BrNO
• Molecular Mass: 296.20282
• Monoisotopic Mass: 295.0571762
• SMILES: C(=CC(=O)NCCCCCBr)c1ccccc1
• Canonical SMILES: BrCCCCCNC(=O)C=Cc1ccccc1
• InChI: InChI=1S/C14H18BrNO/c15-11-5-2-6-12-16-14(17)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2,(H,16,17)
• InChIKey: XPINIGARJYLULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopentyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: N-(5-bromopentyl)-3-phenylprop-2-enamide
• Synonyms: N-(5-BROMO-PENTYL)-3-PHENYL-ACRYLAMIDE

Database IDs

• CAS Number: 885269-50-1

CALCULATED PROPERTIES

• Acid pKa: 15.365386
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4246953
• LogD (pH = 7.4): 3.424696
• Log P: 3.424696
• Molar Refractivity: 76.2166 cm^3
• Polarizability: 28.70386 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%