2-{[2-hydroxy-3-(2-methylphenoxy)propyl]amino}ethan-1-ol

• ChemBase ID: 11200
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: O(c1c(cccc1)C)CC(O)CNCCO
• Canonical SMILES: OCCNCC(COc1ccccc1C)O
• InChI: InChI=1S/C12H19NO3/c1-10-4-2-3-5-12(10)16-9-11(15)8-13-6-7-14/h2-5,11,13-15H,6-9H2,1H3
• InChIKey: BNQJPIYJQWDWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-hydroxy-3-(2-methylphenoxy)propyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-hydroxy-3-(2-methylphenoxy)propyl]amino}ethanol
• Synonyms: 1-(2-Hydroxyethylamino)-3-o-tolyloxy-propan-2-ol

Database IDs

• CAS Number: 89225-43-4
• MDL Number: MFCD00536861
• PubChem SID: 160974507
• PubChem CID: 3133079

CALCULATED PROPERTIES

• Acid pKa: 14.074746
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.409216
• LogD (pH = 7.4): -0.9625776
• Log P: 0.64415556
• Molar Refractivity: 62.5416 cm^3
• Polarizability: 24.743671 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false