[1-(furan-2-yl)ethyl](1-phenylbut-3-en-1-yl)amine

• ChemBase ID: 13090
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1cc(oc1)C(NC(CC=C)c1ccccc1)C
• Canonical SMILES: C=CCC(c1ccccc1)NC(c1ccco1)C
• InChI: InChI=1S/C16H19NO/c1-3-8-15(14-9-5-4-6-10-14)17-13(2)16-11-7-12-18-16/h3-7,9-13,15,17H,1,8H2,2H3
• InChIKey: KWKSNHQEOUOGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436088-63-0
• MDL Number: MFCD03110653
• PubChem SID: 160976397
• PubChem CID: 3147172

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2775784
• LogD (pH = 7.4): 3.010884
• Log P: 3.8125675
• Molar Refractivity: 74.3162 cm^3
• Polarizability: 29.159456 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