[2-(4-benzylphenoxy)ethyl]diethylamine hydrochloride

• ChemBase ID: 154655
• Molecular Formular: C19H26ClNO
• Molecular Mass: 319.86884
• Monoisotopic Mass: 319.17029214
• SMILES: CCN(CC)CCOc1ccc(cc1)Cc1ccccc1.Cl
• Canonical SMILES: CCN(CCOc1ccc(cc1)Cc1ccccc1)CC.Cl
• InChI: InChI=1S/C19H25NO.ClH/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17;/h5-13H,3-4,14-16H2,1-2H3;1H
• InChIKey: TXLHNFOLHRXMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-benzylphenoxy)ethyl]diethylamine hydrochloride
• IUPAC Traditional name: [2-(4-benzylphenoxy)ethyl]diethylamine hydrochloride
• Synonyms: BMS-217380-01; N,N-Diethyl-2-[4-(phenylmethyl) phenoxy]ethanamine hydrochloride; Tesmilifene hydrochloride; YMB1002; [2-(4-Benzyl-phenoxy)-ethyl]-diethyl-amine hydrochloride; DPPE hydrochloride

Database IDs

• CAS Number: 92981-78-7
• MDL Number: MFCD11114012
• PubChem SID: 162248793
• PubChem CID: 175534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3053385
• LogD (pH = 7.4): 2.71628
• Log P: 4.639629
• Molar Refractivity: 89.7747 cm^3
• Polarizability: 35.01156 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble16 mg/mL
• Apperance: white powder

Safety Information

• UN Number: 3077
• German water hazard class: nwg
• Hazard Class: 9
• Packing Group: 3
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H25NO·HCl

DETAILS

Sigma Aldrich - D2571

Biochem/physiol Actions
DPPE is a potent, selective ligand of the microsomal anti-estrogen binding site. DPPE is a tamoxifen derivataive that binds with high affinity to the anti-estrogen binding site, but unlike tamoxifen, does not bind to the estrogen receptor. DPPE sensitizes MDR tumor cells to chemotherapy and also inhibits histamine binding at the intracellular histamine site.