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

• ChemBase ID: 253913
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: C(=O)(N(CC1Oc2c(OC1)cccc2)C)C(Cl)C
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)C(Cl)C
• InChI: InChI=1S/C13H16ClNO3/c1-9(14)13(16)15(2)7-10-8-17-11-5-3-4-6-12(11)18-10/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: POKDVHJYLVYNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11547003
• PubChem SID: 164309823
• PubChem CID: 43244638

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8977923
• LogD (pH = 7.4): 1.8977923
• Log P: 1.8977923
• Molar Refractivity: 68.223 cm^3
• Polarizability: 26.921408 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.576

Product Information

• Purity: 95%