2-(1-aminoethyl)-4-methoxyphenol

• ChemBase ID: 270483
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(c(ccc(c1)OC)O)C(N)C
• Canonical SMILES: COc1ccc(c(c1)C(N)C)O
• InChI: InChI=1S/C9H13NO2/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-6,11H,10H2,1-2H3
• InChIKey: IZKMMTUNVKTMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-aminoethyl)-4-methoxyphenol
• IUPAC Traditional name: 2-(1-aminoethyl)-4-methoxyphenol
• Synonyms: 2-(1-aminoethyl)-4-methoxyphenol

Database IDs

• MDL Number: MFCD09047387
• PubChem SID: 164326393
• PubChem CID: 14716899

CALCULATED PROPERTIES

• Acid pKa: 8.695273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.939431
• LogD (pH = 7.4): -1.0664704
• Log P: 0.07562485
• Molar Refractivity: 47.3943 cm^3
• Polarizability: 18.651716 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.785

Product Information

• Purity: 95%