N-[1-(furan-2-yl)-2-phenylethyl]-4-methoxyaniline

• ChemBase ID: 11618
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: c1(C(Nc2ccc(cc2)OC)Cc2ccccc2)occc1
• Canonical SMILES: COc1ccc(cc1)NC(c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C19H19NO2/c1-21-17-11-9-16(10-12-17)20-18(19-8-5-13-22-19)14-15-6-3-2-4-7-15/h2-13,18,20H,14H2,1H3
• InChIKey: KXPLEYALQFCFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-yl)-2-phenylethyl]-4-methoxyaniline
• IUPAC Traditional name: N-[1-(furan-2-yl)-2-phenylethyl]-4-methoxyaniline
• Synonyms: (1-Furan-2-yl-2-phenyl-ethyl)-(4-methoxy-phenyl)-amine

Database IDs

• CAS Number: 436087-20-6
• MDL Number: MFCD03446188
• PubChem SID: 160974925
• PubChem CID: 3150635

CALCULATED PROPERTIES

• Acid pKa: 19.506044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1370306
• LogD (pH = 7.4): 4.14586
• Log P: 4.1459737
• Molar Refractivity: 88.7563 cm^3
• Polarizability: 33.653564 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