2-chloro-N-(2-methyl-2-phenylpropyl)acetamide

• ChemBase ID: 260543
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(CNC(=O)CCl)(c1ccccc1)(C)C
• Canonical SMILES: ClCC(=O)NCC(c1ccccc1)(C)C
• InChI: InChI=1S/C12H16ClNO/c1-12(2,9-14-11(15)8-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)
• InChIKey: QNHRMRADUBMJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-2-phenylpropyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-2-phenylpropyl)acetamide
• Synonyms: 2-chloro-N-(2-methyl-2-phenylpropyl)acetamide

Database IDs

• MDL Number: MFCD12812112
• PubChem SID: 164316453
• PubChem CID: 15005427

CALCULATED PROPERTIES

• Acid pKa: 13.5112095
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4868395
• LogD (pH = 7.4): 2.4868393
• Log P: 2.4868395
• Molar Refractivity: 62.3531 cm^3
• Polarizability: 24.400984 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%