2-chloro-N-[(1-phenylcyclopentyl)methyl]acetamide

• ChemBase ID: 253974
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: C1(CNC(=O)CCl)(c2ccccc2)CCCC1
• Canonical SMILES: ClCC(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C14H18ClNO/c15-10-13(17)16-11-14(8-4-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,17)
• InChIKey: MYVPCHLYMRSBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(1-phenylcyclopentyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(1-phenylcyclopentyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(1-phenylcyclopentyl)methyl]acetamide

Database IDs

• MDL Number: MFCD00436332
• PubChem SID: 164309884
• PubChem CID: 690065

CALCULATED PROPERTIES

• Acid pKa: 13.517315
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.912251
• LogD (pH = 7.4): 2.9122508
• Log P: 2.912251
• Molar Refractivity: 69.7529 cm^3
• Polarizability: 27.355047 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%