2-(benzylamino)-1-(furan-2-yl)ethan-1-ol

• ChemBase ID: 236113
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(occc1)C(O)CNCc1ccccc1
• Canonical SMILES: OC(c1ccco1)CNCc1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-12(13-7-4-8-16-13)10-14-9-11-5-2-1-3-6-11/h1-8,12,14-15H,9-10H2
• InChIKey: NWMGVDCFKHVCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-1-(furan-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(benzylamino)-1-(furan-2-yl)ethanol
• Synonyms: 2-(benzylamino)-1-(furan-2-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD11937027
• PubChem SID: 164292023
• PubChem CID: 60752365

CALCULATED PROPERTIES

• Acid pKa: 13.068251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.299748
• LogD (pH = 7.4): 0.24088578
• Log P: 1.6859795
• Molar Refractivity: 62.272 cm^3
• Polarizability: 24.44982 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%