4-(2-aminoethoxy)-3-methoxyphenol

• ChemBase ID: 160073
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1c(ccc(c1OC)OCCN)O
• Canonical SMILES: NCCOc1ccc(cc1OC)O
• InChI: InChI=1S/C9H13NO3/c1-12-9-6-7(11)2-3-8(9)13-5-4-10/h2-3,6,11H,4-5,10H2,1H3
• InChIKey: ZJWDKSXPRPBBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-3-methoxyphenol
• IUPAC Traditional name: 4-(2-aminoethoxy)-3-methoxyphenol
• Synonyms: 4-(2-Aminoethoxy)-3-methoxy-phenol2-(4-Hydroxy-2-methoxy-phenoxy)-ethyl Amine; 4-(2-Aminoethoxy)-3-methoxyphenol

Database IDs

• CAS Number: 1076198-80-5
• PubChem SID: 162254208
• PubChem CID: 29971570

CALCULATED PROPERTIES

• Acid pKa: 10.012758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4026012
• LogD (pH = 7.4): -1.2898556
• Log P: 0.15099847
• Molar Refractivity: 48.9151 cm^3
• Polarizability: 19.344652 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: White Solid