2-chloro-N-(3,3-diphenylpropyl)acetamide

• ChemBase ID: 234021
• Molecular Formular: C17H18ClNO
• Molecular Mass: 287.78392
• Monoisotopic Mass: 287.10769188
• SMILES: C(=O)(NCCC(c1ccccc1)c1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H18ClNO/c18-13-17(20)19-12-11-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)
• InChIKey: DSZCDKTVMBGLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,3-diphenylpropyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,3-diphenylpropyl)acetamide
• Synonyms: 2-chloro-N-(3,3-diphenylpropyl)acetamide

Database IDs

• CAS Number: 137075-21-9
• MDL Number: MFCD03362263
• PubChem SID: 164289931
• PubChem CID: 2118132

CALCULATED PROPERTIES

• Acid pKa: 13.576418
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6092577
• LogD (pH = 7.4): 3.6092575
• Log P: 3.6092577
• Molar Refractivity: 82.728 cm^3
• Polarizability: 32.15557 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 107°C
• Hydrophobicity(logP): 3.449

Product Information

• Purity: 95%