6-bromo-N-[(4-methylphenyl)methyl]hexanamide

• ChemBase ID: 112981
• Molecular Formular: C14H20BrNO
• Molecular Mass: 298.2187
• Monoisotopic Mass: 297.07282627
• SMILES: C(=O)(NCc1ccc(cc1)C)CCCCCBr
• Canonical SMILES: BrCCCCCC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C14H20BrNO/c1-12-6-8-13(9-7-12)11-16-14(17)5-3-2-4-10-15/h6-9H,2-5,10-11H2,1H3,(H,16,17)
• InChIKey: DHJZREVFLSEFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-[(4-methylphenyl)methyl]hexanamide
• IUPAC Traditional name: 6-bromo-N-[(4-methylphenyl)methyl]hexanamide
• Synonyms: 6-bromo-N-[(4-methylphenyl)methyl]hexanamide

Database IDs

• PubChem SID: 162106892
• PubChem CID: 71300246

CALCULATED PROPERTIES

• Acid pKa: 15.280722
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.568932
• LogD (pH = 7.4): 3.5689325
• Log P: 3.5689325
• Molar Refractivity: 75.4095 cm^3
• Polarizability: 28.807053 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C

Product Information

• Purity: >95%