4-(dibenzylamino)-2,3,3-trimethylbutan-2-ol; perchloric acid

• ChemBase ID: 83520
• Molecular Formular: C21H30ClNO5
• Molecular Mass: 411.9196
• Monoisotopic Mass: 411.18125075
• SMILES: [Cl](=O)(=O)(=O)O.N(CC(C(O)(C)C)(C)C)(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: CC(C(CN(Cc1ccccc1)Cc1ccccc1)(C)C)(O)C.O[Cl](=O)(=O)=O
• InChI: InChI=1S/C21H29NO.ClHO4/c1-20(2,21(3,4)23)17-22(15-18-11-7-5-8-12-18)16-19-13-9-6-10-14-19;2-1(3,4)5/h5-14,23H,15-17H2,1-4H3;(H,2,3,4,5)
• InChIKey: OJRFXBMCJCBJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dibenzylamino)-2,3,3-trimethylbutan-2-ol; perchloric acid
• IUPAC Traditional name: 4-(dibenzylamino)-2,3,3-trimethylbutan-2-ol; perchloric acid
• Synonyms: 4-(dibenzylamino)-2,3,3-trimethylbutan-2-ol perchlorate

Database IDs

• MDL Number: MFCD00101454
• PubChem SID: 162070637
• PubChem CID: 2780439

CALCULATED PROPERTIES

• Acid pKa: 14.784384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4413809
• LogD (pH = 7.4): 2.9986804
• Log P: 4.6778
• Molar Refractivity: 98.1873 cm^3
• Polarizability: 38.72302 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true