3-[1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride

• ChemBase ID: 118934
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(cc(O)ccc1)C(O)CNC.Cl
• Canonical SMILES: CNCC(c1cccc(c1)O)O.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H
• InChIKey: OCYSGIYOVXAGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride
• IUPAC Traditional name: m-methylaminoethanolphenol hydrochloride
• Synonyms: 3-(1-hydroxy-2-(methylamino)ethyl)phenol hydrochloride

Database IDs

• PubChem SID: 162107361
• PubChem CID: 6102

CALCULATED PROPERTIES

• Acid pKa: 9.067801
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5509999
• LogD (pH = 7.4): -1.3510551
• Log P: -0.070160724
• Molar Refractivity: 47.2494 cm^3
• Polarizability: 18.594257 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds