hydrogen methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine chloride

• ChemBase ID: 288851
• Molecular Formular: C17H21ClNO-
• Molecular Mass: 290.80774
• Monoisotopic Mass: 290.13116698
• SMILES: [C@H](Oc1c(cccc1)C)(c1ccccc1)CCNC.[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/p-1/t17-;/m1./s1
• InChIKey: LUCXVPAZUDVVBT-UNTBIKODSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine chloride
• IUPAC Traditional name: hydrogen atomoxetine chloride
• Synonyms: (R)-N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine hydrochloride

Database IDs

• CAS Number: 82248-59-7
• MDL Number: MFCD06410992
• PubChem SID: 180674382
• PubChem CID: 45108252

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

Product Information

• Purity: 95+%