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

• ChemBase ID: 11609
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(occc1)CNC(c1ccc(cc1)C)CC=C
• Canonical SMILES: C=CCC(c1ccc(cc1)C)NCc1ccco1
• InChI: InChI=1S/C16H19NO/c1-3-5-16(14-9-7-13(2)8-10-14)17-12-15-6-4-11-18-15/h3-4,6-11,16-17H,1,5,12H2,2H3
• InChIKey: LCKYLXSRRAZZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[1-(4-methylphenyl)but-3-en-1-yl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[1-(4-methylphenyl)but-3-en-1-yl]amine
• Synonyms: Furan-2-ylmethyl-(1-p-tolyl-but-3-enyl)-amine

Database IDs

• CAS Number: 436087-16-0
• MDL Number: MFCD03446183
• PubChem SID: 160974916
• PubChem CID: 3150629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4076748
• LogD (pH = 7.4): 3.1419787
• Log P: 3.9094138
• Molar Refractivity: 74.9386 cm^3
• Polarizability: 29.079203 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false