2-chloro-N-{2-[4-(propan-2-yl)phenoxy]ethyl}acetamide

• ChemBase ID: 260624
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(NCCOc1ccc(cc1)C(C)C)CCl
• Canonical SMILES: ClCC(=O)NCCOc1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H18ClNO2/c1-10(2)11-3-5-12(6-4-11)17-8-7-15-13(16)9-14/h3-6,10H,7-9H2,1-2H3,(H,15,16)
• InChIKey: VBULTIGTLBLMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[4-(propan-2-yl)phenoxy]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-isopropylphenoxy)ethyl]acetamide
• Synonyms: 2-chloro-N-{2-[4-(propan-2-yl)phenoxy]ethyl}acetamide

Database IDs

• MDL Number: MFCD16330117
• PubChem SID: 164316534
• PubChem CID: 50986544

CALCULATED PROPERTIES

• Acid pKa: 13.256346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6197903
• LogD (pH = 7.4): 2.6197898
• Log P: 2.6197903
• Molar Refractivity: 68.8588 cm^3
• Polarizability: 26.854767 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.192

Product Information

• Purity: 95%