2-(2-ethoxyphenoxymethyl)-4-(2H3)methylmorpholine

• ChemBase ID: 174562
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: c1cccc(c1OCC)OCC1CN(CCO1)C
• Canonical SMILES: CCOc1ccccc1OCC1OCCN(C1)C
• InChI: InChI=1S/C14H21NO3/c1-3-16-13-6-4-5-7-14(13)18-11-12-10-15(2)8-9-17-12/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: VZKFJMVFJRJATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenoxymethyl)-4-(^2H₃)methylmorpholine
• IUPAC Traditional name: 2-(2-ethoxyphenoxymethyl)-4-(^2H₃)methylmorpholine
• Synonyms: 2-[(2-Ethoxyphenoxy)methyl]-4-(methyl-d3)morpholine; ICI 70098-d3; N-Methyl Viloxazine-d3

Database IDs

• PubChem SID: 164230472
• PubChem CID: 71750708

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65694654
• LogD (pH = 7.4): 1.7968286
• Log P: 1.8746223
• Molar Refractivity: 70.4968 cm^3
• Polarizability: 27.903126 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M338512

Labelled N-Methyl Viloxazine (M338510). N-Methyl Viloxazine is a metabolite of Viloxazine (V312440).

REFERENCES

• Case, D.E., et al.: Xenobiotica, 5, 83 (1975)
• Blackburn, Thomas P., et al.: Eur. J. Pharmacol., 52, 367 (1975)