2-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide

• ChemBase ID: 252354
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: N(C(c1ccc(cc1)OC)C(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)OC)C(C)C
• InChI: InChI=1S/C13H18ClNO2/c1-9(2)13(15-12(16)8-14)10-4-6-11(17-3)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,15,16)
• InChIKey: JNLOFGIIULWZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
• Synonyms: 2-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide

Database IDs

• MDL Number: MFCD09403605
• PubChem SID: 164308264
• PubChem CID: 42926972

CALCULATED PROPERTIES

• Acid pKa: 11.794472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6016035
• LogD (pH = 7.4): 2.6015882
• Log P: 2.6016037
• Molar Refractivity: 68.606 cm^3
• Polarizability: 26.92741 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%