methyl[3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride

• ChemBase ID: 160856
• Molecular Formular: C17H22ClNO
• Molecular Mass: 291.81568
• Monoisotopic Mass: 291.13899201
• SMILES: c1cccc(c1C)OC(CCNC)c1ccccc1.Cl
• Canonical SMILES: CNCCC(c1ccccc1)Oc1ccccc1C.Cl
• InChI: InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H
• InChIKey: LUCXVPAZUDVVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride
• IUPAC Traditional name: atomoxetine hydrochloride
• Synonyms: N-Methyl-γ-(2-methylphenoxy)benzenepropanamine Hydrochloride; N-Methyl-3-(2-methylphenoxy)-3-phenylpropylamine Hydrochloride; (+/-)-Tomoxetine Hydrochloride; LY 135252; rac Atomoxetine Hydrochloride

Database IDs

• CAS Number: 82857-40-7
• PubChem SID: 162254991
• PubChem CID: 6850812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6029279
• LogD (pH = 7.4): 1.4627138
• Log P: 3.8087924
• Molar Refractivity: 79.435 cm^3
• Polarizability: 31.315735 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 124-126°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A791390

A compound active at novel site on receptor-operated calcium channels useful for treatment of neurological disorders and diseases.

REFERENCES

• Farid, N.A., et al.: J. Clin. Pharmacol., 25, 296 (1985)
• Gehlert, D.R., et al.: J. Neurochem., 64, 2792 (1985)
• Hwamg. et al.: Neurosci. Lett., 265, 151 (1985)
• Ring, B.J., et al.: Drug Metab. Dispos., 30, 319 (1985)