2-{3-[bis(propan-2-yl)amino]-1-phenylpropyl}-4-methylphenol

• ChemBase ID: 796344
• Molecular Formular: C22H31NO
• Molecular Mass: 325.48764
• Monoisotopic Mass: 325.24056462
• SMILES: c1(c(cc(cc1)C)C(CCN(C(C)C)C(C)C)c1ccccc1)O
• Canonical SMILES: Cc1ccc(c(c1)C(c1ccccc1)CCN(C(C)C)C(C)C)O
• InChI: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3
• InChIKey: OOGJQPCLVADCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[bis(propan-2-yl)amino]-1-phenylpropyl}-4-methylphenol
• IUPAC Traditional name: 2-[3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol
• Synonyms: 2-(3-(DiisopropylaMino)-1-phenylpropyl)-4-Methylphenol

Database IDs

• CAS Number: 124936-74-9

CALCULATED PROPERTIES

• Acid pKa: 10.279249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3333476
• LogD (pH = 7.4): 2.7616951
• Log P: 5.116409
• Molar Refractivity: 103.9572 cm^3
• Polarizability: 40.39475 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%