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

• ChemBase ID: 251486
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: O1c2c(OCC1CN(C(=O)CCl)CCC)cccc2
• Canonical SMILES: CCCN(C(=O)CCl)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C14H18ClNO3/c1-2-7-16(14(17)8-15)9-11-10-18-12-5-3-4-6-13(12)19-11/h3-6,11H,2,7-10H2,1H3
• InChIKey: JUWYMTSFBYXWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444109
• PubChem SID: 164307396
• PubChem CID: 16226876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2083585
• LogD (pH = 7.4): 2.2083585
• Log P: 2.2083585
• Molar Refractivity: 73.0017 cm^3
• Polarizability: 28.75212 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.105

Product Information

• Purity: 95%