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

• ChemBase ID: 254718
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(c(O)cccc1)C(NC)C.Cl
• Canonical SMILES: CNC(c1ccccc1O)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-7(10-2)8-5-3-4-6-9(8)11;/h3-7,10-11H,1-2H3;1H
• InChIKey: XHZLOBZVVQAGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863351
• PubChem SID: 164310628
• PubChem CID: 43810496

CALCULATED PROPERTIES

• Acid pKa: 8.045109
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4580312
• LogD (pH = 7.4): -0.18952575
• Log P: 0.47935036
• Molar Refractivity: 45.7057 cm^3
• Polarizability: 17.992405 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.102

Product Information

• Purity: 95%