{2-[1-(4-bromophenyl)-1-phenylethoxy]ethyl}dimethylamine

• ChemBase ID: 130371
• Molecular Formular: C18H22BrNO
• Molecular Mass: 348.27738
• Monoisotopic Mass: 347.08847633
• SMILES: CC(c1ccccc1)(c1ccc(cc1)Br)OCCN(C)C
• Canonical SMILES: CN(CCOC(c1ccc(cc1)Br)(c1ccccc1)C)C
• InChI: InChI=1S/C18H22BrNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3
• InChIKey: URSRSKSNFPUKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[1-(4-bromophenyl)-1-phenylethoxy]ethyl}dimethylamine
• IUPAC Traditional name: embramine
• Synonyms: Embramine

Database IDs

• CAS Number: 3565-72-8
• PubChem SID: 162224650
• PubChem CID: 19105
• KEGG ID: D07889
• Unique Ingredient Identifier: HH0KD7Z416
• Wikipedia Title: Embramine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4346472
• LogD (pH = 7.4): 3.0854478
• Log P: 4.562517
• Molar Refractivity: 92.389 cm^3
• Polarizability: 35.834507 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true