[2-(2-ethoxyphenoxy)ethyl][(2R)-1-(4-methoxyphenyl)propan-2-yl]amine

• ChemBase ID: 165469
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1cc(ccc1C[C@H](NCCOc1ccccc1OCC)C)OC
• Canonical SMILES: CCOc1ccccc1OCCN[C@@H](Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H27NO3/c1-4-23-19-7-5-6-8-20(19)24-14-13-21-16(2)15-17-9-11-18(22-3)12-10-17/h5-12,16,21H,4,13-15H2,1-3H3/t16-/m1/s1
• InChIKey: IBSHYZYWVDSBOI-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-ethoxyphenoxy)ethyl][(2R)-1-(4-methoxyphenyl)propan-2-yl]amine
• IUPAC Traditional name: [2-(2-ethoxyphenoxy)ethyl][(2R)-1-(4-methoxyphenyl)propan-2-yl]amine
• Synonyms: (2R)-N-[2-(2-Ethoxyphenoxy)ethyl)-1-(4-methoxyphenyl)propan-2-amine; (R)-De(aminosulfonyl) Tamsulosin

Database IDs

• CAS Number: 1329611-47-3
• PubChem SID: 162259602
• PubChem CID: 71315223

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7271306
• LogD (pH = 7.4): 1.680031
• Log P: 3.9223459
• Molar Refractivity: 96.707 cm^3
• Polarizability: 38.144417 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D199800

Tamsulosin (T006350) impurity.