2-chloro-N-{2-methyl-1-[4-(propan-2-yl)phenyl]propyl}acetamide

• ChemBase ID: 251688
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: N(C(c1ccc(cc1)C(C)C)C(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)C(C)C)C(C)C
• InChI: InChI=1S/C15H22ClNO/c1-10(2)12-5-7-13(8-6-12)15(11(3)4)17-14(18)9-16/h5-8,10-11,15H,9H2,1-4H3,(H,17,18)
• InChIKey: ZUZCOINWKDETRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-methyl-1-[4-(propan-2-yl)phenyl]propyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-isopropylphenyl)-2-methylpropyl]acetamide
• Synonyms: 2-chloro-N-[1-(4-isopropylphenyl)-2-methylpropyl]acetamide

Database IDs

• MDL Number: MFCD08691099
• PubChem SID: 164307598
• PubChem CID: 16226956

CALCULATED PROPERTIES

• Acid pKa: 12.248982
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.004284
• LogD (pH = 7.4): 4.0042787
• Log P: 4.004284
• Molar Refractivity: 76.3336 cm^3
• Polarizability: 29.843687 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.227

Product Information

• Purity: 95%