2-chloro-N-(2-methyl-1-phenylpropyl)acetamide

• ChemBase ID: 252362
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(C(c1ccccc1)C(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(c1ccccc1)C(C)C
• InChI: InChI=1S/C12H16ClNO/c1-9(2)12(14-11(15)8-13)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)
• InChIKey: GXLTWDBSFDIWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-1-phenylpropyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-1-phenylpropyl)acetamide
• Synonyms: 2-chloro-N-(2-methyl-1-phenylpropyl)acetamide

Database IDs

• MDL Number: MFCD01733677
• PubChem SID: 164308272
• PubChem CID: 3062200

CALCULATED PROPERTIES

• Acid pKa: 12.033216
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7592747
• LogD (pH = 7.4): 2.759266
• Log P: 2.759275
• Molar Refractivity: 62.1428 cm^3
• Polarizability: 24.399332 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%