diethyl[2-(4-nitrophenoxy)ethyl]amine

• ChemBase ID: 167274
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: c1c(ccc(c1)OCCN(CC)CC)[N+](=O)[O-]
• Canonical SMILES: CCN(CCOc1ccc(cc1)[N+](=O)[O-])CC
• InChI: InChI=1S/C12H18N2O3/c1-3-13(4-2)9-10-17-12-7-5-11(6-8-12)14(15)16/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: ZLZZAXUKBHFTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[2-(4-nitrophenoxy)ethyl]amine
• IUPAC Traditional name: diethyl[2-(4-nitrophenoxy)ethyl]amine
• Synonyms: N,N-Diethyl-2-(4-nitrophenoxy)ethanamine; 2-(p-Nitrophenoxy)triethylamine; Diethyl[2-(4-nitrophenoxy)ethyl]amine

Database IDs

• CAS Number: 19881-36-8
• PubChem SID: 162261407
• PubChem CID: 88294

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8168738
• LogD (pH = 7.4): 0.6479651
• Log P: 2.4878192
• Molar Refractivity: 67.3622 cm^3
• Polarizability: 25.442696 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - D444630

An intermediate used in the production of local anesthetics, PK inhibitors, and other biologically active molecules

REFERENCES

• Michelot, J., et al.: J. Nuc. Med., 32, 1573 (1991)
• Capps, D., et al.: J. Med. Chem., 35, 4770 (1991)