[3-(2-methoxyphenoxy)-3-phenylpropyl](methyl)amine hydrochloride

• ChemBase ID: 105667
• Molecular Formular: C17H22ClNO2
• Molecular Mass: 307.81508
• Monoisotopic Mass: 307.13390663
• SMILES: Cl.CNCCC(Oc1ccccc1OC)c1ccccc1
• Canonical SMILES: CNCCC(c1ccccc1)Oc1ccccc1OC.Cl
• InChI: InChI=1S/C17H21NO2.ClH/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2;/h3-11,15,18H,12-13H2,1-2H3;1H
• InChIKey: LCEURBZEQJZUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyphenoxy)-3-phenylpropyl](methyl)amine hydrochloride
• IUPAC Traditional name: nisoxetine hydrochloride
• Synonyms: NISOXETINE HYDROCHLORIDE; (±)-γ-(2-Methoxyphenoxy)-N-methyl-benzenepropanamine hydrochloride; LY-94,939; Nisoxetine hydrochloride

Database IDs

• CAS Number: 57754-86-6
• MDL Number: MFCD00153850
• PubChem SID: 162093640; 24277788
• PubChem CID: 134453

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.06816459
• LogD (pH = 7.4): 0.79162276
• Log P: 3.1376998
• Molar Refractivity: 80.857 cm^3
• Polarizability: 32.03184 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Solubility: ethanol: soluble50 mg/mL; H2O: soluble20 mg/mL
• Apperance: white to beige solid

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H21NO2 · HCl

DETAILS

MP Biomedicals - 02193694

Hydrochloride
A selective norepinephrine uptake inhibitor.

Sigma Aldrich - N151

Biochem/physiol Actions
Potent and selective inhibitor of the norepinephrine transporter (Ki = 5.1 nM).