2-chloro-N-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl}acetamide

• ChemBase ID: 251982
• Molecular Formular: C16H20ClNO3
• Molecular Mass: 309.7879
• Monoisotopic Mass: 309.11317119
• SMILES: c12cc(C3(CNC(=O)CCl)CCCC3)ccc1OCCO2
• Canonical SMILES: ClCC(=O)NCC1(CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H20ClNO3/c17-10-15(19)18-11-16(5-1-2-6-16)12-3-4-13-14(9-12)21-8-7-20-13/h3-4,9H,1-2,5-8,10-11H2,(H,18,19)
• InChIKey: BBGNLNIYKSRREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03629133
• PubChem SID: 164307892
• PubChem CID: 16227063

CALCULATED PROPERTIES

• Acid pKa: 13.035589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4253836
• LogD (pH = 7.4): 2.4253826
• Log P: 2.4253836
• Molar Refractivity: 80.7103 cm^3
• Polarizability: 31.697691 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.108

Product Information

• Purity: 95%