2-{benzyl[1-(4-methoxyphenyl)(2H6)propan-2-yl]amino}-1-[4-(benzyloxy)-3-nitrophenyl]ethan-1-ol

• ChemBase ID: 161573
• Molecular Formular: C32H34N2O5
• Molecular Mass: 526.62276
• Monoisotopic Mass: 526.2467722
• SMILES: C(C(N(CC(c1cc(c(cc1)OCc1ccccc1)[N+](=O)[O-])O)Cc1ccccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(N(CC(c1ccc(c(c1)[N+](=O)[O-])OCc1ccccc1)O)Cc1ccccc1)C
• InChI: InChI=1S/C32H34N2O5/c1-24(19-25-13-16-29(38-2)17-14-25)33(21-26-9-5-3-6-10-26)22-31(35)28-15-18-32(30(20-28)34(36)37)39-23-27-11-7-4-8-12-27/h3-18,20,24,31,35H,19,21-23H2,1-2H3
• InChIKey: STIBLONETZHESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{benzyl[1-(4-methoxyphenyl)(^2H₆)propan-2-yl]amino}-1-[4-(benzyloxy)-3-nitrophenyl]ethan-1-ol
• IUPAC Traditional name: 2-{benzyl[1-(4-methoxyphenyl)(^2H₆)propan-2-yl]amino}-1-[4-(benzyloxy)-3-nitrophenyl]ethanol
• Synonyms: rac-N-Benzyl-N-[2-hydroxyl-2-(4-benzyloxy-3-nitrophenyl)-ethyl]-3-(4-methoxyphenyl)-2-propylamine-d6

Database IDs

• CAS Number: 1216475-21-6
• PubChem SID: 162255708
• PubChem CID: 45038282

CALCULATED PROPERTIES

• Acid pKa: 13.865034
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4063554
• LogD (pH = 7.4): 4.7031274
• Log P: 6.787605
• Molar Refractivity: 153.8259 cm^3
• Polarizability: 59.194847 Å^3
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO; Ethyl Acetate
• Apperance: Yellow Oil