1-(3-amino-1-phenylpropoxy)-2-methylbenzene hydrochloride

• ChemBase ID: 166386
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: c1cccc(c1C)OC(CCN)c1ccccc1.Cl
• Canonical SMILES: NCCC(c1ccccc1)Oc1ccccc1C.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-13-7-5-6-10-15(13)18-16(11-12-17)14-8-3-2-4-9-14;/h2-10,16H,11-12,17H2,1H3;1H
• InChIKey: IIBZNZPMFOWXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-1-phenylpropoxy)-2-methylbenzene hydrochloride
• IUPAC Traditional name: 1-(3-amino-1-phenylpropoxy)-2-methylbenzene hydrochloride
• Synonyms: γ-(2-Methylphenoxy)benzenepropanamine Hydrochloride; Desmethyl Atomoxetine Hydrochloride

Database IDs

• CAS Number: 881995-46-6
• PubChem SID: 162260519
• PubChem CID: 45038871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36765686
• LogD (pH = 7.4): 1.0914682
• Log P: 3.3762121
• Molar Refractivity: 74.6604 cm^3
• Polarizability: 29.468838 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 167-170°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D290825

A metabolite of Atomoxetine; dual-acting serotonin-norepinephrine reuptake inhibitor-NMDA antagonists for treatment of genitourinary disorders.

REFERENCES

• Hwamg. et al.: Neurosci. Lett., 265, 151 (1999)