N-[(3-butoxyphenyl)methyl]-2-chloroacetamide

• ChemBase ID: 260640
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(NCc1cc(OCCCC)ccc1)CCl
• Canonical SMILES: CCCCOc1cccc(c1)CNC(=O)CCl
• InChI: InChI=1S/C13H18ClNO2/c1-2-3-7-17-12-6-4-5-11(8-12)10-15-13(16)9-14/h4-6,8H,2-3,7,9-10H2,1H3,(H,15,16)
• InChIKey: ARYBKJQMFHUHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-butoxyphenyl)methyl]-2-chloroacetamide
• IUPAC Traditional name: N-[(3-butoxyphenyl)methyl]-2-chloroacetamide
• Synonyms: N-[(3-butoxyphenyl)methyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD16494242
• PubChem SID: 164316550
• PubChem CID: 52170551

CALCULATED PROPERTIES

• Acid pKa: 13.11734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6214323
• LogD (pH = 7.4): 2.6214316
• Log P: 2.6214323
• Molar Refractivity: 69.0652 cm^3
• Polarizability: 26.927776 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%