N-(4-tert-butylphenyl)-3-chloropropanamide

• ChemBase ID: 118878
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=O)(Nc1ccc(C(C)(C)C)cc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H18ClNO/c1-13(2,3)10-4-6-11(7-5-10)15-12(16)8-9-14/h4-7H,8-9H2,1-3H3,(H,15,16)
• InChIKey: CQDXIKWARGBYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-3-chloropropanamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-3-chloropropanamide
• Synonyms: N-(4-tert-butylphenyl)-3-chloropropanamide

Database IDs

• MDL Number: MFCD06409310
• PubChem SID: 162099242
• PubChem CID: 20114384

CALCULATED PROPERTIES

• Acid pKa: 14.411933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.530369
• LogD (pH = 7.4): 3.530369
• Log P: 3.530369
• Molar Refractivity: 69.0395 cm^3
• Polarizability: 26.149176 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.212

Product Information

• Purity: 95+%