(NE)-N-[(2E)-3-(phenylamino)prop-2-en-1-ylidene]aniline

• ChemBase ID: 302034
• Molecular Formular: C15H14N2
• Molecular Mass: 222.28506
• Monoisotopic Mass: 222.11569846
• SMILES: c1ccc(cc1)N/C=C/C=N/c1ccccc1
• Canonical SMILES: c1ccc(cc1)N/C=C/C=N/c1ccccc1
• InChI: InChI=1S/C15H14N2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-13,16H/b12-7+,17-13+
• InChIKey: ZFYNTCNECVPHDZ-LYXWDPSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE)-N-[(2E)-3-(phenylamino)prop-2-en-1-ylidene]aniline
• IUPAC Traditional name: (NE)-N-[(2E)-3-(phenylamino)prop-2-en-1-ylidene]aniline
• Synonyms: 3-Phenylamino-2-propenal N-phenylimine; 3-Anilinoacrolein anil; 3-丙烯醛缩苯胺

Database IDs

• CAS Number: 4485-89-6
• MDL Number: MFCD00051805
• Beilstein Number: 609808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7884742
• LogD (pH = 7.4): 3.088914
• Log P: 3.3799791
• Molar Refractivity: 75.0798 cm^3
• Polarizability: 27.121489 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

REFERENCES

• Equivalent to malondialdehyde in synthesis.