N-(4-tert-butylphenyl)-2-chloropropanamide

• ChemBase ID: 233595
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=O)(Nc1ccc(C(C)(C)C)cc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H18ClNO/c1-9(14)12(16)15-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,15,16)
• InChIKey: PCWHRWYTDPAXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-2-chloropropanamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-2-chloropropanamide
• Synonyms: N-(4-tert-butylphenyl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD04626515
• PubChem SID: 164289505
• PubChem CID: 3598236

CALCULATED PROPERTIES

• Acid pKa: 13.570282
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8621204
• LogD (pH = 7.4): 3.8621202
• Log P: 3.8621204
• Molar Refractivity: 68.834 cm^3
• Polarizability: 26.152666 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 4.129

Product Information

• Purity: 95%