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

• ChemBase ID: 272242
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(cc(O)ccc1)C(NC)C.Cl
• Canonical SMILES: CNC(c1cccc(c1)O)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-7(10-2)8-4-3-5-9(11)6-8;/h3-7,10-11H,1-2H3;1H
• InChIKey: NTSJPQGOUYZOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380629
• PubChem SID: 164328152
• PubChem CID: 50988511

CALCULATED PROPERTIES

• Acid pKa: 8.8936405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4852655
• LogD (pH = 7.4): -0.22295046
• Log P: 0.9820132
• Molar Refractivity: 45.7057 cm^3
• Polarizability: 17.992172 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%