1,2-bis(2-aminoethoxy)benzene dihydrochloride

• ChemBase ID: 55044
• Molecular Formular: C10H18Cl2N2O2
• Molecular Mass: 269.16812
• Monoisotopic Mass: 268.07453319
• SMILES: c1(c(OCCN)cccc1)OCCN.Cl.Cl
• Canonical SMILES: NCCOc1ccccc1OCCN.Cl.Cl
• InChI: InChI=1S/C10H16N2O2.2ClH/c11-5-7-13-9-3-1-2-4-10(9)14-8-6-12;;/h1-4H,5-8,11-12H2;2*1H
• InChIKey: XZMZGGPSBQIXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(2-aminoethoxy)benzene dihydrochloride
• IUPAC Traditional name: 1,2-bis(2-aminoethoxy)benzene dihydrochloride
• Synonyms: {2-[2-(2-Aminoethoxy)phenoxy]ethyl}amine dihydrochloride

Database IDs

• MDL Number: MFCD00448741
• PubChem SID: 162059807
• PubChem CID: 16236565

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false