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

• ChemBase ID: 263250
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: N(C(c1ccc(cc1)O)c1ccccc1)Cc1occc1
• Canonical SMILES: Oc1ccc(cc1)C(c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C18H17NO2/c20-16-10-8-15(9-11-16)18(14-5-2-1-3-6-14)19-13-17-7-4-12-21-17/h1-12,18-20H,13H2
• InChIKey: HZXDNLZZANZGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046064
• PubChem SID: 164319160
• PubChem CID: 16773701

CALCULATED PROPERTIES

• Acid pKa: 9.483999
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0374217
• LogD (pH = 7.4): 3.5541465
• Log P: 3.7969892
• Molar Refractivity: 82.5732 cm^3
• Polarizability: 32.202633 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%