2-(3-amino-1-phenylpropyl)-4-methylphenol

• ChemBase ID: 167263
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1cc(cc(c1O)C(CCN)c1ccccc1)C
• Canonical SMILES: NCCC(c1cc(C)ccc1O)c1ccccc1
• InChI: InChI=1S/C16H19NO/c1-12-7-8-16(18)15(11-12)14(9-10-17)13-5-3-2-4-6-13/h2-8,11,14,18H,9-10,17H2,1H3
• InChIKey: LZARZVSGZSQUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1-phenylpropyl)-4-methylphenol
• IUPAC Traditional name: 2-(3-amino-1-phenylpropyl)-4-methylphenol
• Synonyms: 3-(2-Hydroxy-5-methylphenyl)-3-phenylpropylamine; 2-(3-Amino-1-phenylpropyl)-4-methylphenol; rac Didesisopropyl Tolterodine

Database IDs

• CAS Number: 1189501-90-3
• PubChem SID: 162261396
• PubChem CID: 46781274

CALCULATED PROPERTIES

• Acid pKa: 10.712532
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4438378
• LogD (pH = 7.4): 0.9861923
• Log P: 3.0652227
• Molar Refractivity: 75.5531 cm^3
• Polarizability: 29.313614 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D441750

A metabolite of Tolterodine (T535800).