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

• ChemBase ID: 287362
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: Cc1cc(N(CCO)CCO)ccc1
• Canonical SMILES: OCCN(c1cccc(c1)C)CCO
• InChI: InChI=1S/C11H17NO2/c1-10-3-2-4-11(9-10)12(5-7-13)6-8-14/h2-4,9,13-14H,5-8H2,1H3
• InChIKey: VMNDRLYLEVCGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(3-methylphenyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)(3-methylphenyl)amino]ethanol
• Synonyms: 2,2'-(m-Tolylazanediyl)diethanol

Database IDs

• CAS Number: 91-99-6
• MDL Number: MFCD00020578
• PubChem SID: 180672893
• PubChem CID: 7073

CALCULATED PROPERTIES

• Acid pKa: 15.27807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2144033
• LogD (pH = 7.4): 1.2145057
• Log P: 1.214507
• Molar Refractivity: 58.1124 cm^3
• Polarizability: 21.83519 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%