[1-(furan-2-yl)but-3-en-1-yl](2-phenylethyl)amine

• ChemBase ID: 11604
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1cc(oc1)C(NCCc1ccccc1)CC=C
• Canonical SMILES: C=CCC(c1ccco1)NCCc1ccccc1
• InChI: InChI=1S/C16H19NO/c1-2-7-15(16-10-6-13-18-16)17-12-11-14-8-4-3-5-9-14/h2-6,8-10,13,15,17H,1,7,11-12H2
• InChIKey: DENSQFIUVKVMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(furan-2-yl)but-3-en-1-yl](2-phenylethyl)amine
• IUPAC Traditional name: [1-(furan-2-yl)but-3-en-1-yl](2-phenylethyl)amine
• Synonyms: (1-Furan-2-yl-but-3-enyl)-phenethyl-amine

Database IDs

• CAS Number: 436088-82-3
• MDL Number: MFCD03110578
• PubChem SID: 160974911
• PubChem CID: 3150624

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.71485645
• LogD (pH = 7.4): 2.2727525
• Log P: 3.6846538
• Molar Refractivity: 74.6524 cm^3
• Polarizability: 29.082506 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false