1,2-bis(2-aminoethoxy)benzene

• ChemBase ID: 161147
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1ccc(c(c1)OCCN)OCCN
• Canonical SMILES: NCCOc1ccccc1OCCN
• InChI: InChI=1S/C10H16N2O2/c11-5-7-13-9-3-1-2-4-10(9)14-8-6-12/h1-4H,5-8,11-12H2
• InChIKey: HMAWLSAOFCZZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(2-aminoethoxy)benzene
• IUPAC Traditional name: 1,2-bis(2-aminoethoxy)benzene
• Synonyms: 1,2-Bis(2-aminoethoxy)benzene; 2,2'-[1,2-Phenylenebis(oxy)]bis-ethanamine; O-Bis(2-aminoethoxy)benzene; 2,2'-[1,2-phenylenebis(oxy)]diethanamine

Database IDs

• CAS Number: 42988-85-2
• MDL Number: MFCD00464521
• PubChem SID: 162255282
• PubChem CID: 2054448

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.85924
• LogD (pH = 7.4): -3.647861
• Log P: 0.06393567
• Molar Refractivity: 54.884 cm^3
• Polarizability: 22.099752 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B123480

Used in the preparation of diazacoronands, useful due to their binding properties.

REFERENCES

• Jurczak, J. et al.: Tetrahedron 49, 1478 (1993)
• Nikonowicz, A. et al.: Pol. J. Chem. 78, 1785 (1993)
• Kalisiak, J. et al: Tetrahedron 62, 5905 (2006)