4-(4-amino-3-ethoxyphenyl)-2-ethoxyaniline

• ChemBase ID: 58781
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(cc(ccc1N)c1ccc(c(c1)OCC)N)OCC
• Canonical SMILES: CCOc1cc(ccc1N)c1ccc(c(c1)OCC)N
• InChI: InChI=1S/C16H20N2O2/c1-3-19-15-9-11(5-7-13(15)17)12-6-8-14(18)16(10-12)20-4-2/h5-10H,3-4,17-18H2,1-2H3
• InChIKey: XRWMYQLURQHNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-3-ethoxyphenyl)-2-ethoxyaniline
• IUPAC Traditional name: 4-(4-amino-3-ethoxyphenyl)-2-ethoxyaniline
• Synonyms: 3,3'-Diethoxybiphenyl-4,4'-diamine

Database IDs

• MDL Number: MFCD05999095
• PubChem SID: 162063544
• PubChem CID: 974772

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3177607
• LogD (pH = 7.4): 2.3603282
• Log P: 2.3608925
• Molar Refractivity: 83.0186 cm^3
• Polarizability: 32.297264 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false