2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide

• ChemBase ID: 251652
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: c1(C(NC(=O)CCl)C(C)C)cc2c(OCCO2)cc1
• Canonical SMILES: ClCC(=O)NC(c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C14H18ClNO3/c1-9(2)14(16-13(17)8-15)10-3-4-11-12(7-10)19-6-5-18-11/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: FGDQPBZQAFSOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
• Synonyms: 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide

Database IDs

• MDL Number: MFCD08262842
• PubChem SID: 164307562
• PubChem CID: 16226937

CALCULATED PROPERTIES

• Acid pKa: 11.504672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.272407
• LogD (pH = 7.4): 2.2723773
• Log P: 2.2724075
• Molar Refractivity: 73.1002 cm^3
• Polarizability: 28.747128 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.724

Product Information

• Purity: 95%