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

• ChemBase ID: 77841
• Molecular Formular: C15H15ClN2
• Molecular Mass: 258.746
• Monoisotopic Mass: 258.09237617
• SMILES: N(c1ccccc1)/C=C/C=N/c1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)N/C=C/C=N/c1ccccc1.Cl
• InChI: InChI=1S/C15H14N2.ClH/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15;/h1-13,16H;1H
• InChIKey: PBKBURVPAHHUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(phenylamino)prop-2-en-1-ylidene]aniline hydrochloride
• IUPAC Traditional name: N-[3-(phenylamino)prop-2-en-1-ylidene]aniline hydrochloride
• Synonyms: N,N'-(1E,3E)-Prop-1-en-1-yl-3-ylidenedianiline hydrochloride; 3-Anilinoacraldehyde anil hydrochloride 95%

Database IDs

• CAS Number: 28140-60-5
• MDL Number: MFCD00467013
• PubChem SID: 162042692
• PubChem CID: 5706364

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

• Storage Warning: Irritant