2-[(furan-2-ylmethyl)amino]-1-phenylethan-1-ol

• ChemBase ID: 12611
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1cccc(c1)C(CNCc1occc1)O
• Canonical SMILES: OC(c1ccccc1)CNCc1ccco1
• InChI: InChI=1S/C13H15NO2/c15-13(11-5-2-1-3-6-11)10-14-9-12-7-4-8-16-12/h1-8,13-15H,9-10H2
• InChIKey: XKADTNMYSKOWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-1-phenylethan-1-ol
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-1-phenylethanol
• Synonyms: 2-[(Furan-2-ylmethyl)-amino]-1-phenyl-ethanol

Database IDs

• CAS Number: 247225-86-1
• MDL Number: MFCD01543173
• PubChem SID: 160975918
• PubChem CID: 2809737

CALCULATED PROPERTIES

• Acid pKa: 14.119876
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7529741
• LogD (pH = 7.4): 0.980267
• Log P: 1.6859795
• Molar Refractivity: 62.272 cm^3
• Polarizability: 24.44928 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false