2-(2-aminoethyl)phenol

• ChemBase ID: 179364
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1cc(c(cc1)CCN)O
• Canonical SMILES: NCCc1ccccc1O
• InChI: InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2
• InChIKey: FMEVAQARAVDUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)phenol
• IUPAC Traditional name: 2-(2-aminoethyl)phenol; 2-hydroxyphenethylamine
• Synonyms: o-(2-Aminoethyl)phenol; 2-(2-Aminoethyl)phenol; 2-(2-Hydroxyphenyl)ethylamine; 2-(o-Hydroxyphenyl)ethylamine; 2-Hydroxyphenethylamine; o-Hydroxyphenethylamine; o-Tyramine; 2-(2-aminoethyl)phenol

Database IDs

• CAS Number: 2039-66-9
• MDL Number: MFCD00192585
• PubChem SID: 164235274
• PubChem CID: 74865

CALCULATED PROPERTIES

• Acid pKa: 10.313084
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8946257
• LogD (pH = 7.4): -0.88922936
• Log P: 0.7817188
• Molar Refractivity: 41.2673 cm^3
• Polarizability: 16.071634 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - T898495

A ortho-hydroxylated phenylethylamine present in urine of patients with affective disorder following (MAO-inhibiting) antidepressant drug treatment. It has been used in studies as a substrate of monoamine oxidase B and was revealed to be a potential inact

REFERENCES

• Murphy, D.L. et al.: Neurobiol. Trace Amines: Anal., Physiol., Pharmacol., Behav., Clin. Aspects, 499 (1984)
• Silverman, R.B. et al.: J. Enzyme Inhib., 9, 203 (1984)