diethyl({2-[(naphthalen-1-yl)amino]ethyl})amine; oxalic acid

• ChemBase ID: 167314
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c1ccc2c(c1)c(ccc2)NCCN(CC)CC.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CCN(CCNc1cccc2c1cccc2)CC
• InChI: InChI=1S/C16H22N2.C2H2O4/c1-3-18(4-2)13-12-17-16-11-7-9-14-8-5-6-10-15(14)16;3-1(4)2(5)6/h5-11,17H,3-4,12-13H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: MNUSPWMHIHYMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({2-[(naphthalen-1-yl)amino]ethyl})amine; oxalic acid
• IUPAC Traditional name: diethyl[2-(naphthalen-1-ylamino)ethyl]amine; oxalic acid
• Synonyms: N1,N1-Diethyl-N2-1-naphthalenyl-1,2-ethanediamine Ethanedioate; β-Diethylaminoethyl-α-naphthylamine Oxalate; N,N-Diethyl-N'-1-naphthylethylenediamine Oxalate

Database IDs

• CAS Number: 29473-53-8
• PubChem SID: 162261447
• PubChem CID: 44630228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20228815
• LogD (pH = 7.4): 1.1260483
• Log P: 3.167761
• Molar Refractivity: 80.2183 cm^3
• Polarizability: 31.705626 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D443735

Used in the methods of detecting nitrotyrosine and aminotyrosine residues of peptides and proteins. Also used in the studies on the separation and photometric determination of antiepileptics.

REFERENCES

• Quednow, B., et al.: Pharmazie, 34, 724 (1979)