4-[(4-aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline hydrochloride

• ChemBase ID: 107544
• Molecular Formular: C20H20ClN3
• Molecular Mass: 337.8459
• Monoisotopic Mass: 337.13457534
• SMILES: Cl.CC1=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)cc2)/C=CC1=N
• Canonical SMILES: Nc1ccc(cc1)/C(=C/1\C=CC(=N)C(=C1)C)/c1ccc(cc1)N.Cl
• InChI: InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,23H,21-22H2,1H3;1H
• InChIKey: AXDJCCTWPBKUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline hydrochloride
• IUPAC Traditional name: 4-[(4-aminophenyl)(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline hydrochloride
• Synonyms: ANILINE RED

Database IDs

• CAS Number: 109-43-3
• PubChem SID: 162093990
• PubChem CID: 12447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.1640462
• LogD (pH = 7.4): 1.8200269
• Log P: 3.209912
• Molar Refractivity: 120.3112 cm^3
• Polarizability: 36.34736 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204125

MP Biomedicals Rare Chemical collection