N-[1-(furan-2-yl)-3-methylbut-3-en-1-yl]aniline

• ChemBase ID: 11473
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1cccc(c1)NC(c1occc1)CC(=C)C
• Canonical SMILES: CC(=C)CC(c1ccco1)Nc1ccccc1
• InChI: InChI=1S/C15H17NO/c1-12(2)11-14(15-9-6-10-17-15)16-13-7-4-3-5-8-13/h3-10,14,16H,1,11H2,2H3
• InChIKey: MFBSQOXSUKTXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-yl)-3-methylbut-3-en-1-yl]aniline
• IUPAC Traditional name: N-[1-(furan-2-yl)-3-methylbut-3-en-1-yl]aniline
• Synonyms: (1-Furan-2-yl-3-methyl-but-3-enyl)-phenyl-amine

Database IDs

• CAS Number: 354552-07-1
• MDL Number: MFCD01895571
• PubChem SID: 160974780
• PubChem CID: 3147174

CALCULATED PROPERTIES

• Acid pKa: 18.163458
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.552434
• LogD (pH = 7.4): 3.553766
• Log P: 3.5537832
• Molar Refractivity: 71.1252 cm^3
• Polarizability: 26.916069 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false