4-{[(furan-2-ylmethyl)amino]methyl}phenol

• ChemBase ID: 269333
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(occc1)CNCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CNCc1ccco1
• InChI: InChI=1S/C12H13NO2/c14-11-5-3-10(4-6-11)8-13-9-12-2-1-7-15-12/h1-7,13-14H,8-9H2
• InChIKey: JBPCVNXGKWPNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(furan-2-ylmethyl)amino]methyl}phenol
• IUPAC Traditional name: 4-{[(furan-2-ylmethyl)amino]methyl}phenol
• Synonyms: 4-{[(furan-2-ylmethyl)amino]methyl}phenol

Database IDs

• MDL Number: MFCD00479761
• PubChem SID: 164325243
• PubChem CID: 4279464

CALCULATED PROPERTIES

• Acid pKa: 9.499172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2325061
• LogD (pH = 7.4): 1.4721155
• Log P: 1.8655404
• Molar Refractivity: 58.2904 cm^3
• Polarizability: 22.592339 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.177

Product Information

• Purity: 95%