2-(2-aminoethyl)-5-methoxyphenol

• ChemBase ID: 273753
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(cc(ccc1CCN)OC)O
• Canonical SMILES: NCCc1ccc(cc1O)OC
• InChI: InChI=1S/C9H13NO2/c1-12-8-3-2-7(4-5-10)9(11)6-8/h2-3,6,11H,4-5,10H2,1H3
• InChIKey: XLRWLZCBLMAETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-5-methoxyphenol
• IUPAC Traditional name: 2-(2-aminoethyl)-5-methoxyphenol
• Synonyms: 2-(2-aminoethyl)-5-methoxyphenol

Database IDs

• MDL Number: MFCD08448782
• PubChem SID: 164329663
• PubChem CID: 533945

CALCULATED PROPERTIES

• Acid pKa: 9.918121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0522244
• LogD (pH = 7.4): -1.0482249
• Log P: 0.3349067
• Molar Refractivity: 47.7305 cm^3
• Polarizability: 18.579062 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%