N-[1-(furan-2-yl)but-3-en-1-yl]-4-methoxyaniline

• ChemBase ID: 11472
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1cc(oc1)C(Nc1ccc(cc1)OC)CC=C
• Canonical SMILES: C=CCC(c1ccco1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C15H17NO2/c1-3-5-14(15-6-4-11-18-15)16-12-7-9-13(17-2)10-8-12/h3-4,6-11,14,16H,1,5H2,2H3
• InChIKey: OYJDMLZKWITUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-yl)but-3-en-1-yl]-4-methoxyaniline
• IUPAC Traditional name: N-[1-(furan-2-yl)but-3-en-1-yl]-4-methoxyaniline
• Synonyms: (1-Furan-2-yl-but-3-enyl)-(4-methoxy-phenyl)-amine

Database IDs

• CAS Number: 173416-01-8
• MDL Number: MFCD03043830
• PubChem SID: 160974779
• PubChem CID: 3147164

CALCULATED PROPERTIES

• Acid pKa: 19.554632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.139032
• LogD (pH = 7.4): 3.152575
• Log P: 3.1527505
• Molar Refractivity: 73.3064 cm^3
• Polarizability: 27.567299 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false