N-[2-(4-tert-butylphenyl)ethyl]-2-chloroacetamide

• ChemBase ID: 260712
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: C(=O)(NCCc1ccc(C(C)(C)C)cc1)CCl
• Canonical SMILES: ClCC(=O)NCCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H20ClNO/c1-14(2,3)12-6-4-11(5-7-12)8-9-16-13(17)10-15/h4-7H,8-10H2,1-3H3,(H,16,17)
• InChIKey: GDVUMILOVCFPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butylphenyl)ethyl]-2-chloroacetamide
• IUPAC Traditional name: N-[2-(4-tert-butylphenyl)ethyl]-2-chloroacetamide
• Synonyms: N-[2-(4-tert-butylphenyl)ethyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD17167100
• PubChem SID: 164316622
• PubChem CID: 50986345

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.288922
• LogD (pH = 7.4): 3.2889218
• Log P: 3.288922
• Molar Refractivity: 72.1493 cm^3
• Polarizability: 28.00376 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.685784
• H Acceptors: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.458

Product Information

• Purity: 95%