2-[(diethylamino)methyl]-4-nitrophenol

• ChemBase ID: 167309
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1cc(cc(c1O)CN(CC)CC)[N+](=O)[O-]
• Canonical SMILES: CCN(Cc1cc(ccc1O)[N+](=O)[O-])CC
• InChI: InChI=1S/C11H16N2O3/c1-3-12(4-2)8-9-7-10(13(15)16)5-6-11(9)14/h5-7,14H,3-4,8H2,1-2H3
• InChIKey: DFAWSOMDNOMEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diethylamino)methyl]-4-nitrophenol
• IUPAC Traditional name: 2-[(diethylamino)methyl]-4-nitrophenol
• Synonyms: 2-[(Diethylamino)methyl]-4-nitro-phenol-d10; NSC 128136-d10; 2-[(Diethylamino)methyl]-4-nitrophenol

Database IDs

• CAS Number: 65538-54-7
• PubChem SID: 162261442
• PubChem CID: 420845

CALCULATED PROPERTIES

• Acid pKa: 5.3451743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72309744
• LogD (pH = 7.4): 0.9466656
• Log P: 0.94600785
• Molar Refractivity: 63.4035 cm^3
• Polarizability: 23.531544 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true