1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-ol

• ChemBase ID: 68504
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: C(C(C)(O)C)N(CCC(c1ccccc1)c1ccccc1)C
• Canonical SMILES: CN(CC(O)(C)C)CCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H27NO/c1-20(2,22)16-21(3)15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3
• InChIKey: MQWDISMNBYOLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-ol
• IUPAC Traditional name: 1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-ol
• Synonyms: 1-(3,3-Diphenyl-N-methylpropylamino)-2-methyl-2-propanol; Lercanidipine side chain; 乐卡地平侧链

Database IDs

• CAS Number: 100442-33-9
• MDL Number: MFCD07782118
• PubChem SID: 162034235
• PubChem CID: 10851563

CALCULATED PROPERTIES

• Acid pKa: 15.023327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6265908
• LogD (pH = 7.4): 1.620493
• Log P: 4.075745
• Molar Refractivity: 93.9496 cm^3
• Polarizability: 36.798573 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%