[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl](propan-2-yl)amine

• ChemBase ID: 166331
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: c1cc(cc(c1OC)C(CCNC(C)C)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1C(c1ccccc1)CCNC(C)C)C
• InChI: InChI=1S/C20H27NO/c1-15(2)21-13-12-18(17-8-6-5-7-9-17)19-14-16(3)10-11-20(19)22-4/h5-11,14-15,18,21H,12-13H2,1-4H3
• InChIKey: DPTHIYCZGOKIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxy-5-methylphenyl)-3-phenylpropyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[3-(2-methoxy-5-methylphenyl)-3-phenylpropyl]amine
• Synonyms: 4-Methyl-2-[3-[(1-methylethyl)amino]-1-phenylpropyl]phenol Methyl Ether; N-(Isopropyl)-3-(2-methoxy-5-methylphenyl)-3-phenylpropylamine; rac Desisopropyl Tolterodine Methyl Ether

Database IDs

• PubChem SID: 162260464
• PubChem CID: 68744643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5823275
• LogD (pH = 7.4): 2.0148795
• Log P: 4.8147807
• Molar Refractivity: 93.9774 cm^3
• Polarizability: 36.776287 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Grey Solid

DETAILS

Toronto Research Chemicals - D290230

rac Desisopropyl Tolterodine (D290225) derivative. A labelled metabolite of Tolterodine (T535800) used in the treatment of smooth muscle hyperactivity.

REFERENCES

• Nilvebrant, L., et al.: Life Sci., 60, 1129 (1997)
• Nilvebrant, L., et al.: Eur. J. Pharmacol., 327, 195 (1997)