4-ethoxy-3-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 308200
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1(c2cc(N)ccc2OCC)cccc1
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)N
• InChI: InChI=1S/C12H14N2O/c1-2-15-12-6-5-10(13)9-11(12)14-7-3-4-8-14/h3-9H,2,13H2,1H3
• InChIKey: GFGADZATBWHGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 4-ethoxy-3-(pyrrol-1-yl)aniline
• Synonyms: 4-ethoxy-3-(1H-pyrrol-1-yl)aniline

Database IDs

• CAS Number: 946760-62-9
• MDL Number: MFCD11053929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0027373
• LogD (pH = 7.4): 2.2994807
• Log P: 2.3049753
• Molar Refractivity: 71.7226 cm^3
• Polarizability: 23.832859 Å^3
• Polar Surface Area: 40.18 Å^2