3-(1-hydroxy-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}ethyl)phenol

• ChemBase ID: 223396
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: c1(cc(O)ccc1)C(O)CNC/C=C/c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(CNC/C=C/c1ccccc1)O
• InChI: InChI=1S/C17H19NO2/c19-16-10-4-9-15(12-16)17(20)13-18-11-5-8-14-6-2-1-3-7-14/h1-10,12,17-20H,11,13H2/b8-5+
• InChIKey: LRZWHSLIYLGAOB-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-hydroxy-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}ethyl)phenol
• IUPAC Traditional name: 3-(1-hydroxy-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}ethyl)phenol

Database IDs

• PubChem SID: 164279306
• PubChem CID: 17604368

CALCULATED PROPERTIES

• Acid pKa: 9.476
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.04449953
• LogD (pH = 7.4): 1.501817
• Log P: 2.561212
• Molar Refractivity: 82.1806 cm^3
• Polarizability: 31.736614 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds