1-(3,4-dichlorophenyl)-2-{[(3-methoxyphenyl)methyl](methyl)amino}ethan-1-ol

• ChemBase ID: 167077
• Molecular Formular: C17H19Cl2NO2
• Molecular Mass: 340.24426
• Monoisotopic Mass: 339.07928421
• SMILES: c1(cccc(c1)CN(CC(c1cc(c(cc1)Cl)Cl)O)C)OC
• Canonical SMILES: COc1cccc(c1)CN(CC(c1ccc(c(c1)Cl)Cl)O)C
• InChI: InChI=1S/C17H19Cl2NO2/c1-20(10-12-4-3-5-14(8-12)22-2)11-17(21)13-6-7-15(18)16(19)9-13/h3-9,17,21H,10-11H2,1-2H3
• InChIKey: CWTFOLQZKJTWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-2-{[(3-methoxyphenyl)methyl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-2-{[(3-methoxyphenyl)methyl](methyl)amino}ethanol
• Synonyms: (+)3,4-Dichloro-α-[[[(3-methoxyphenyl)methyl]methylamino]methyl]-benzenemethanol; 3,4-Dichloro-α-[[[(3-methoxyphenyl)methyl]methylamino]methyl]-benzenemethanol

Database IDs

• CAS Number: 802051-24-7
• PubChem SID: 162261210
• PubChem CID: 59580339

CALCULATED PROPERTIES

• Acid pKa: 13.998351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1480533
• LogD (pH = 7.4): 2.891115
• Log P: 4.059199
• Molar Refractivity: 91.2486 cm^3
• Polarizability: 35.7068 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Liquid

DETAILS

Toronto Research Chemicals - D435080

Used in the preparation of aryltetrahydroisoquinolines as dopamine and noradrenaline reuptake inhibitors.