[2-(diphenylmethoxy)ethyl](methyl)amine hydrochloride

• ChemBase ID: 64960
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: C(OCCNC)(c1ccccc1)c1ccccc1.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](methyl)amine hydrochloride
• IUPAC Traditional name: [2-(diphenylmethoxy)ethyl](methyl)amine hydrochloride
• Synonyms: 2-(Benzhydryloxy)-N-methylethanamine hydrochloride; 2-(Diphenylmethoxy)-N-methylethanamine Hydrochloride; 2-(Diphenylmethoxy)-N-methylethylamine Hydrochloride; N-Desmethyl Diphenhydramine Hydrochloride

Database IDs

• CAS Number: 53499-40-4
• MDL Number: MFCD00546051
• PubChem SID: 162030699
• PubChem CID: 45926626

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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - 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)