(furan-2-ylmethyl)[1-(4-methoxyphenyl)but-3-en-1-yl]amine

• ChemBase ID: 11608
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1c(ccc(c1)C(NCc1ccco1)CC=C)OC
• Canonical SMILES: C=CCC(c1ccc(cc1)OC)NCc1ccco1
• InChI: InChI=1S/C16H19NO2/c1-3-5-16(17-12-15-6-4-11-19-15)13-7-9-14(18-2)10-8-13/h3-4,6-11,16-17H,1,5,12H2,2H3
• InChIKey: KLECXMIWSBQFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 340025-61-8
• MDL Number: MFCD03446182
• PubChem SID: 160974915
• PubChem CID: 3150628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8369071
• LogD (pH = 7.4): 2.5677822
• Log P: 3.2383213
• Molar Refractivity: 76.3606 cm^3
• Polarizability: 29.802362 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false