[(2R)-1-(4-methoxyphenyl)propan-2-yl][(1R)-1-phenylethyl]amine hydrochloride

• ChemBase ID: 173045
• Molecular Formular: C18H24ClNO
• Molecular Mass: 305.84226
• Monoisotopic Mass: 305.15464207
• SMILES: c1c(ccc(c1)C[C@@H](C)N[C@@H](c1ccccc1)C)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C[C@H](N[C@@H](c1ccccc1)C)C.Cl
• InChI: InChI=1S/C18H23NO.ClH/c1-14(13-16-9-11-18(20-3)12-10-16)19-15(2)17-7-5-4-6-8-17;/h4-12,14-15,19H,13H2,1-3H3;1H/t14-,15-;/m1./s1
• InChIKey: IJFKHKDCWLPHCF-CTHHTMFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-(4-methoxyphenyl)propan-2-yl][(1R)-1-phenylethyl]amine hydrochloride
• IUPAC Traditional name: [(2R)-1-(4-methoxyphenyl)propan-2-yl][(1R)-1-phenylethyl]amine hydrochloride
• Synonyms: [R-(R*,R*)]-4-Methoxy-α-methyl-N-(1-phenylethyl)benzeneethanamine Hydrochloride; (αR)-4-Methoxy-α-methyl-N-[(1R)-1-phenylethyl]benzeneethanamine Hydrochloride

Database IDs

• CAS Number: 50505-66-3
• PubChem SID: 164228955
• PubChem CID: 14289607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99944854
• LogD (pH = 7.4): 1.675127
• Log P: 4.2202077
• Molar Refractivity: 83.9744 cm^3
• Polarizability: 33.161617 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M264590

(αR)-4-Methoxy-α-methyl-N-[(1R)-1-phenylethyl]benzeneethanamine is used in the symthesis of Formoterol (F693400).

REFERENCES

• Hett, R., et al.: Tetrahedron Lett., 38, 1125 (1997)