1-[3-(methylamino)-1-(thiophen-2-yl)propyl]naphthalen-2-ol

• ChemBase ID: 173298
• Molecular Formular: C18H19NOS
• Molecular Mass: 297.41456
• Monoisotopic Mass: 297.11873523
• SMILES: c1(c(ccc2c1cccc2)O)C(CCNC)c1cccs1
• Canonical SMILES: CNCCC(c1c(O)ccc2c1cccc2)c1cccs1
• InChI: InChI=1S/C18H19NOS/c1-19-11-10-15(17-7-4-12-21-17)18-14-6-3-2-5-13(14)8-9-16(18)20/h2-9,12,15,19-20H,10-11H2,1H3
• InChIKey: VSBHSOHJAQPAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylamino)-1-(thiophen-2-yl)propyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[3-(methylamino)-1-(thiophen-2-yl)propyl]naphthalen-2-ol
• Synonyms: (R)-1-(3-(Methylamino)thiophen-2-yl)propyl)naphthalen-2-ol; (R)-1-[3-(Methylamino)-1-(2-thienyl)propyl]-2-naphthalenol(Duloxetine Impurity); 1-(3-(Methylamino)thiophen-2-yl)propyl)naphthalen-2-ol; 1-[3-(Methylamino)-1-(2-thienyl)propyl]-2-naphthalenol(Duloxetine Impurity)

Database IDs

• PubChem SID: 164229208
• PubChem CID: 70700641

CALCULATED PROPERTIES

• Acid pKa: 9.693861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0629702
• LogD (pH = 7.4): 1.7263662
• Log P: 3.6458833
• Molar Refractivity: 88.7036 cm^3
• Polarizability: 35.545628 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M287180

The R-impurity of the antidepressant Duloxetine (D721000).

Toronto Research Chemicals - M287190

An impurity of the antidepressant Duloxetine (D721000).