N,N-dimethyl-4-[2-(3-methylphenyl)diazen-1-yl]aniline

• ChemBase ID: 110292
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: CN(C)c1ccc(cc1)/N=N/c1cc(C)ccc1
• Canonical SMILES: Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3
• InChIKey: LVTFSVIRYMXRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[2-(3-methylphenyl)diazen-1-yl]aniline
• IUPAC Traditional name: N,N-dimethyl-4-[2-(3-methylphenyl)diazen-1-yl]aniline
• Synonyms: 4-DIMETHYLAMINO-3'-METHYLAZOBENZENE

Database IDs

• CAS Number: 55-80-1
• EC Number: 200-243-4
• PubChem SID: 162095446
• PubChem CID: 5934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9953756
• LogD (pH = 7.4): 5.0005383
• Log P: 5.0006046
• Molar Refractivity: 79.8468 cm^3
• Polarizability: 28.173067 Å^3
• Polar Surface Area: 27.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: BX8250000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 05214458

MP Biomedicals Rare Chemical collection