4-[(4-chloro-3-nitrophenyl)[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline

• ChemBase ID: 83384
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: [N+](=O)(c1c(ccc(c1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H24ClN3O2/c1-25(2)19-10-5-16(6-11-19)23(17-7-12-20(13-8-17)26(3)4)18-9-14-21(24)22(15-18)27(28)29/h5-15,23H,1-4H3
• InChIKey: ACFFZMSJFUBOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chloro-3-nitrophenyl)[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[(4-chloro-3-nitrophenyl)[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
• Synonyms: N1,N1-dimethyl-4-{(4-chloro-3-nitrophenyl)[4-(dimethylamino)phenyl]methyl}aniline

Database IDs

• MDL Number: MFCD00100147
• PubChem SID: 162070502
• PubChem CID: 2780202

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.064552
• LogD (pH = 7.4): 6.2434354
• Log P: 6.2459793
• Molar Refractivity: 121.4255 cm^3
• Polarizability: 44.66717 Å^3
• Polar Surface Area: 52.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false