[2-(diphenylmethoxy)ethyl](2H3)methylamine hydrochloride

• ChemBase ID: 166446
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: c1cccc(c1)C(c1ccccc1)OCCNC.Cl
• Canonical SMILES: CNCCOC(c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;/h2-11,16-17H,12-13H2,1H3;1H
• InChIKey: OARUOQLHKTZEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diphenylmethoxy)ethyl](^2H₃)methylamine hydrochloride
• IUPAC Traditional name: [2-(diphenylmethoxy)ethyl](^2H₃)methylamine hydrochloride
• Synonyms: 2-(Diphenylmethoxy)-N-(methyl-d3)ethanamine Hydrochloride; 2-(Diphenylmethoxy)-N-(methyl-d3)ethylamine Hydrochloride; N-Desmethyl Diphenhydramine-d3 Hydrochloride

Database IDs

• PubChem SID: 162260579
• PubChem CID: 71315741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07391984
• LogD (pH = 7.4): 1.0289556
• Log P: 3.2688594
• Molar Refractivity: 74.6323 cm^3
• Polarizability: 29.558489 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D291782

Labelled N-Desmethyl Diphenhydramine (D291780). N-Desmethyl Diphenhydramine is an impurity of Diphenhydramine (D486900) with antihistaminic activity.

REFERENCES

• Nauta, W. T. et al.: Med. Chem., Spec. Contrib. Int. Symp., 3rd, 125 (1973)