2-ethoxy-4-[(ethylamino)methyl]phenol hydrochloride

• ChemBase ID: 257131
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1(c(ccc(c1)CNCC)O)OCC.Cl
• Canonical SMILES: CCNCc1ccc(c(c1)OCC)O.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-3-12-8-9-5-6-10(13)11(7-9)14-4-2;/h5-7,12-13H,3-4,8H2,1-2H3;1H
• InChIKey: NWOZDWFLGALKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-[(ethylamino)methyl]phenol hydrochloride
• IUPAC Traditional name: 2-ethoxy-4-[(ethylamino)methyl]phenol hydrochloride
• Synonyms: 2-ethoxy-4-[(ethylamino)methyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD11099584
• PubChem SID: 164313041
• PubChem CID: 45286060

CALCULATED PROPERTIES

• Acid pKa: 10.172077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3889062
• LogD (pH = 7.4): -0.29579255
• Log P: 1.2870473
• Molar Refractivity: 57.2473 cm^3
• Polarizability: 22.339586 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%