methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine hydrochloride

• ChemBase ID: 70503
• Molecular Formular: C18H20ClNOS
• Molecular Mass: 333.8755
• Monoisotopic Mass: 333.09541295
• SMILES: C(C[C@@H](c1cccs1)Oc1cccc2ccccc12)NC.Cl
• Canonical SMILES: CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1
• InChIKey: BFFSMCNJSOPUAY-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine hydrochloride
• IUPAC Traditional name: duloxetine hydrochloride
• Synonyms: (S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine hydrochloride; Duloxetine HCl (Cymbalta)

Database IDs

• CAS Number: 136434-34-9
• PubChem SID: 162036218
• PubChem CID: 60834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0008107
• LogD (pH = 7.4): 1.9402544
• Log P: 4.197729
• Molar Refractivity: 87.7339 cm^3
• Polarizability: 35.708214 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Target: 5-HT Receptor

Product Information

• Purity: 95+%
• Salt Data: HCl