4-[bis(4-methylphenyl)amino]benzaldehyde

• ChemBase ID: 796896
• Molecular Formular: C21H19NO
• Molecular Mass: 301.38166
• Monoisotopic Mass: 301.14666423
• SMILES: c1(ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C)C=O
• Canonical SMILES: O=Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H19NO/c1-16-3-9-19(10-4-16)22(20-11-5-17(2)6-12-20)21-13-7-18(15-23)8-14-21/h3-15H,1-2H3
• InChIKey: XCGLXUJEPIVZJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(4-methylphenyl)amino]benzaldehyde
• IUPAC Traditional name: 4-[bis(4-methylphenyl)amino]benzaldehyde
• Synonyms: 4-(Di-p-tolyl-aMino)-benzaldehyde

Database IDs

• CAS Number: 42906-19-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.034151
• LogD (pH = 7.4): 6.034151
• Log P: 6.034151
• Molar Refractivity: 95.8849 cm^3
• Polarizability: 36.128216 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%