3-(2-aminoethoxy)-4-methoxyphenol

• ChemBase ID: 160074
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1cc(cc(c1OC)OCCN)O
• Canonical SMILES: COc1ccc(cc1OCCN)O
• InChI: InChI=1S/C9H13NO3/c1-12-8-3-2-7(11)6-9(8)13-5-4-10/h2-3,6,11H,4-5,10H2,1H3
• InChIKey: QURYLTZUNQNPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethoxy)-4-methoxyphenol
• IUPAC Traditional name: 3-(2-aminoethoxy)-4-methoxyphenol
• Synonyms: 2-(5-Hydroxy-2-methoxyphenoxy)ethyl Amine; 5-(2-Aminoethoxy)-3-methoxyphenol

Database IDs

• CAS Number: 1076198-81-6
• PubChem SID: 162254209
• PubChem CID: 29971575

CALCULATED PROPERTIES

• Acid pKa: 10.017392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4026704
• LogD (pH = 7.4): -1.2902215
• Log P: 0.15580884
• Molar Refractivity: 48.9151 cm^3
• Polarizability: 19.344648 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Light Yellow Solid