2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-ethylacetamide

• ChemBase ID: 251483
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: O1c2c(OCC1CN(C(=O)CCl)CC)cccc2
• Canonical SMILES: CCN(C(=O)CCl)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C13H16ClNO3/c1-2-15(13(16)7-14)8-10-9-17-11-5-3-4-6-12(11)18-10/h3-6,10H,2,7-9H2,1H3
• InChIKey: XQHOHXFWOUPAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-ethylacetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-ethylacetamide
• Synonyms: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-ethylacetamide

Database IDs

• MDL Number: MFCD08444107
• PubChem SID: 164307393
• PubChem CID: 16226875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6858361
• LogD (pH = 7.4): 1.6858361
• Log P: 1.6858361
• Molar Refractivity: 68.4777 cm^3
• Polarizability: 26.920475 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 208°C
• Hydrophobicity(logP): 2.576

Product Information

• Purity: 95%