2-({3-[(2-hydroxyethyl)amino]-2-methylphenyl}amino)ethan-1-ol

• ChemBase ID: 286713
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: Cc1c(NCCO)cccc1NCCO
• Canonical SMILES: OCCNc1cccc(c1C)NCCO
• InChI: InChI=1S/C11H18N2O2/c1-9-10(12-5-7-14)3-2-4-11(9)13-6-8-15/h2-4,12-15H,5-8H2,1H3
• InChIKey: FGYCMSFOZIRDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(2-hydroxyethyl)amino]-2-methylphenyl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({3-[(2-hydroxyethyl)amino]-2-methylphenyl}amino)ethanol
• Synonyms: 2,2'-((2-Methyl-1,3-phenylene)bis(azanediyl))diethanol

Database IDs

• CAS Number: 149330-25-6
• MDL Number: MFCD08703311
• PubChem SID: 180672244
• PubChem CID: 10130524

CALCULATED PROPERTIES

• Acid pKa: 15.287368
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.006113872
• LogD (pH = 7.4): 0.05123881
• Log P: 0.052019436
• Molar Refractivity: 64.0714 cm^3
• Polarizability: 22.979548 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%