3,4-diethoxyaniline

• ChemBase ID: 795723
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: Nc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(N)ccc1OCC
• InChI: InChI=1S/C10H15NO2/c1-3-12-9-6-5-8(11)7-10(9)13-4-2/h5-7H,3-4,11H2,1-2H3
• InChIKey: IKYZLUAAOLUOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethoxyaniline
• IUPAC Traditional name: 3,4-diethoxyaniline
• Synonyms: 3,4-Diethoxyaniline

Database IDs

• CAS Number: 39052-12-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4784461
• LogD (pH = 7.4): 1.5417231
• Log P: 1.5425932
• Molar Refractivity: 53.182 cm^3
• Polarizability: 20.185286 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%