4-[2-(methylamino)ethyl]phenol

• ChemBase ID: 128519
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: Oc1ccc(cc1)CCNC
• Canonical SMILES: CNCCc1ccc(cc1)O
• InChI: InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
• InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methylamino)ethyl]phenol
• IUPAC Traditional name: N-methyltyramine
• Synonyms: Methyl-4-tyramine; 4-Hydroxy-N-methylphenethylamine; p-(2-Methylaminoethyl)phenol; N-Methyltyramine

Database IDs

• CAS Number: 370-98-9
• PubChem SID: 162222826
• PubChem CID: 9727
• CHEBI ID: 17458
• Chemspider ID: 9345
• Wikipedia Title: N-Methyltyramine

CALCULATED PROPERTIES

• Acid pKa: 10.544686
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7063428
• LogD (pH = 7.4): -1.068576
• Log P: 0.9605109
• Molar Refractivity: 46.0419 cm^3
• Polarizability: 17.915617 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: moderately soluble in water
• Apperance: colorless crystalline solid
• Melting Point: 130-131°C
• Boiling Point: 271°C; 183-185°C at 9mm; 135°C at 0.05 mm
• Flash Point: 120°C
• Density: 1.03 g/mL