bis(2H3)methyl[(1S)-3-(naphthalen-1-yloxy)-1-phenylpropyl]amine hydrochloride

• ChemBase ID: 165402
• Molecular Formular: C21H24ClNO
• Molecular Mass: 341.87436
• Monoisotopic Mass: 341.15464207
• SMILES: c1ccc2c(c1)c(ccc2)OCC[C@@H](c1ccccc1)N(C)C.Cl
• Canonical SMILES: CN([C@H](c1ccccc1)CCOc1cccc2c1cccc2)C.Cl
• InChI: InChI=1S/C21H23NO.ClH/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;/h3-14,20H,15-16H2,1-2H3;1H/t20-;/m0./s1
• InChIKey: IHWDIQRWYNMKFM-BDQAORGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₃)methyl[(1S)-3-(naphthalen-1-yloxy)-1-phenylpropyl]amine hydrochloride
• IUPAC Traditional name: bis(^2H₃)methyl[(1S)-3-(naphthalen-1-yloxy)-1-phenylpropyl]amine hydrochloride
• Synonyms: (αS)-N,N-(Dimethyl-d6)-α-[2-(1-naphthalenyloxy)ethyl]benzenemethanamine; LY-210448-d6; Dapoxetine-d6 Hydrochloride

Database IDs

• PubChem SID: 162259535
• PubChem CID: 71315183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4468201
• LogD (pH = 7.4): 3.020529
• Log P: 4.667896
• Molar Refractivity: 96.1387 cm^3
• Polarizability: 39.010593 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D185702

Labelled Dapoxetine (D185700). Selective serotonin reuptake inhibitor (SSRI).

REFERENCES

• Feret, B., et al.: Formulary, 40, 227 (2005)