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

• ChemBase ID: 160859
• Molecular Formular: C17H22ClNO
• Molecular Mass: 291.81568
• Monoisotopic Mass: 291.13899201
• SMILES: c1cccc(c1C)O[C@@H](CCNC)c1ccccc1.Cl
• Canonical SMILES: CNCC[C@@H](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/t17-;/m0./s1
• InChIKey: LUCXVPAZUDVVBT-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3S)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride
• IUPAC Traditional name: methyl[(3S)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride
• Synonyms: (γS)-N-Methyl-γ-(2-methylphenoxy)benzenepropanamine Hydrochloride; (S)-(+)-Tomoxetine Hydrochloride; (S)-Tomoxetine Hydrochloride; LY 139602; ent S-(+)-Atomoxetine Hydrochloride

Database IDs

• CAS Number: 82857-39-4
• PubChem SID: 162254994
• PubChem CID: 9926055

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

DETAILS

Toronto Research Chemicals - A791405

The enatiomer of Atomoxetine, a Norepinephrine uptake blocker.

REFERENCES

• Robertson, D., et al.: J. Med. Chem., 31, 1412 (1988)
• Hwamg, et al.: Neurosci. Lett., 265, 151 (1988)