4-(5-ethylfuran-2-carbonyl)aniline

• ChemBase ID: 236145
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(oc(cc1)CC)C(=O)c1ccc(N)cc1
• Canonical SMILES: CCc1ccc(o1)C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H13NO2/c1-2-11-7-8-12(16-11)13(15)9-3-5-10(14)6-4-9/h3-8H,2,14H2,1H3
• InChIKey: BPAFWMNPPPZERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethylfuran-2-carbonyl)aniline
• IUPAC Traditional name: 4-(5-ethylfuran-2-carbonyl)aniline
• Synonyms: 4-[(5-ethylfuran-2-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD20325588
• PubChem SID: 164292055
• PubChem CID: 64422799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3854249
• LogD (pH = 7.4): 2.3859959
• Log P: 2.3860033
• Molar Refractivity: 63.3985 cm^3
• Polarizability: 23.589527 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%