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

• ChemBase ID: 121421
• Molecular Formular: C16H20ClNO2
• Molecular Mass: 293.7885
• Monoisotopic Mass: 293.11825657
• SMILES: c1(C(Nc2ccc(cc2)OC)CC(=C)C)occc1.Cl
• Canonical SMILES: COc1ccc(cc1)NC(c1ccco1)CC(=C)C.Cl
• InChI: InChI=1S/C16H19NO2.ClH/c1-12(2)11-15(16-5-4-10-19-16)17-13-6-8-14(18-3)9-7-13;/h4-10,15,17H,1,11H2,2-3H3;1H
• InChIKey: KTSSFELNEYEURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-yl)-3-methylbut-3-en-1-yl]-4-methoxyaniline hydrochloride
• IUPAC Traditional name: N-[1-(furan-2-yl)-3-methylbut-3-en-1-yl]-4-methoxyaniline hydrochloride
• Synonyms: N-(1-(furan-2-yl)-3-methylbut-3-en-1-yl)-4-methoxyaniline hydrochloride

Database IDs

• PubChem SID: 162215774
• PubChem CID: 44655782

CALCULATED PROPERTIES

• Acid pKa: 19.533852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3815103
• LogD (pH = 7.4): 3.3959248
• Log P: 3.3961117
• Molar Refractivity: 77.5884 cm^3
• Polarizability: 29.411324 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl