methyl 4-[3-(dibutylamino)(2H6)propoxy]benzoate

• ChemBase ID: 166997
• Molecular Formular: C19H31NO3
• Molecular Mass: 321.45434
• Monoisotopic Mass: 321.23039386
• SMILES: c1(ccc(cc1)OCCCN(CCCC)CCCC)C(=O)OC
• Canonical SMILES: CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H31NO3/c1-4-6-13-20(14-7-5-2)15-8-16-23-18-11-9-17(10-12-18)19(21)22-3/h9-12H,4-8,13-16H2,1-3H3
• InChIKey: LGPWAAYOCNWIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(dibutylamino)(^2H₆)propoxy]benzoate
• IUPAC Traditional name: methyl 4-[3-(dibutylamino)(^2H₆)propoxy]benzoate
• Synonyms: Methyl 4-[3-(Dibutylamino)propoxy]benzoate-d6; 4-[3-(Dibutylamino)propoxy]benzoic Acid-d6 Methyl Ester

Database IDs

• PubChem SID: 162261130
• PubChem CID: 71315947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0630784
• LogD (pH = 7.4): 1.7022405
• Log P: 4.545454
• Molar Refractivity: 95.1782 cm^3
• Polarizability: 37.21047 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - D427212

Labelled Dronedarone intermediate.