4-(aminomethyl)-2-ethoxyphenol hydrochloride

• ChemBase ID: 270012
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(c(ccc(c1)CN)O)OCC.Cl
• Canonical SMILES: CCOc1cc(CN)ccc1O.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-2-12-9-5-7(6-10)3-4-8(9)11;/h3-5,11H,2,6,10H2,1H3;1H
• InChIKey: USHFIWRLIIZZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2-ethoxyphenol hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-2-ethoxyphenol hydrochloride
• Synonyms: 4-(aminomethyl)-2-ethoxyphenol hydrochloride

Database IDs

• MDL Number: MFCD06797837
• PubChem SID: 164325922
• PubChem CID: 50988255

CALCULATED PROPERTIES

• Acid pKa: 10.089474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9833232
• LogD (pH = 7.4): -0.97332156
• Log P: 0.550447
• Molar Refractivity: 47.7241 cm^3
• Polarizability: 18.654182 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.805

Product Information

• Purity: 95%