[2-(4-bromophenoxy)ethyl]bis(2H3)methylamine

• ChemBase ID: 163002
• Molecular Formular: C10H14BrNO
• Molecular Mass: 244.12826
• Monoisotopic Mass: 243.02587607
• SMILES: c1c(ccc(c1)OCCN(C)C)Br
• Canonical SMILES: CN(CCOc1ccc(cc1)Br)C
• InChI: InChI=1S/C10H14BrNO/c1-12(2)7-8-13-10-5-3-9(11)4-6-10/h3-6H,7-8H2,1-2H3
• InChIKey: MOVOYJFCKMYLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-bromophenoxy)ethyl]bis(^2H₃)methylamine
• IUPAC Traditional name: [2-(4-bromophenoxy)ethyl]bis(^2H₃)methylamine
• Synonyms: 1-Bromo-4-[2-(dimethylamino)ethoxy]benzene-d6; 4-Bromophenyl 2-(Dimethylamino)ethyl Ether-d6; N,N-Dimethyl-2-(p-bromophenoxy)ethylamine-d6; 2-(4-Bromophenoxy)-N,N-dimethylethylamine-d6

Database IDs

• PubChem SID: 162257137
• PubChem CID: 71314267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4645655
• LogD (pH = 7.4): 1.221243
• Log P: 2.6029718
• Molar Refractivity: 58.1631 cm^3
• Polarizability: 22.633116 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B686382

An intermediate for the synthesis of Tamoxifen.

REFERENCES

• Ruenitz, P.C., et al.: Biochem. Pharmacol., 34, 2807 (1985)
• Gilbert, J., et al.: J. Med. Chem., 40, 1104 (1985)
• Lashley, M.R., et al.: Bioorg. Med. Chem., 10, 4075 (1985)