3,4,5-triethoxyaniline

• ChemBase ID: 283201
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(c(cc(cc1OCC)N)OCC)OCC
• Canonical SMILES: CCOc1c(OCC)cc(cc1OCC)N
• InChI: InChI=1S/C12H19NO3/c1-4-14-10-7-9(13)8-11(15-5-2)12(10)16-6-3/h7-8H,4-6,13H2,1-3H3
• InChIKey: WQTFKYLFKOBGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-triethoxyaniline
• IUPAC Traditional name: 3,4,5-triethoxyaniline
• Synonyms: 3,4,5-triethoxyaniline

Database IDs

• MDL Number: MFCD11655553
• PubChem SID: 180668732
• PubChem CID: 18630560

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7129495
• LogD (pH = 7.4): 1.7413553
• Log P: 1.74173
• Molar Refractivity: 64.3938 cm^3
• Polarizability: 24.550879 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%