[3-(4-ethylphenoxy)-2-hydroxypropyl](methyl)amine hydrochloride

• ChemBase ID: 263001
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: O(c1ccc(cc1)CC)CC(O)CNC.Cl
• Canonical SMILES: CNCC(COc1ccc(cc1)CC)O.Cl
• InChI: InChI=1S/C12H19NO2.ClH/c1-3-10-4-6-12(7-5-10)15-9-11(14)8-13-2;/h4-7,11,13-14H,3,8-9H2,1-2H3;1H
• InChIKey: HPSYGVKWOGRTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-ethylphenoxy)-2-hydroxypropyl](methyl)amine hydrochloride
• IUPAC Traditional name: [3-(4-ethylphenoxy)-2-hydroxypropyl](methyl)amine hydrochloride
• Synonyms: [3-(4-ethylphenoxy)-2-hydroxypropyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD13195939
• PubChem SID: 164318911
• PubChem CID: 45792214

CALCULATED PROPERTIES

• Acid pKa: 14.088859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.393063
• LogD (pH = 7.4): -0.2925765
• Log P: 1.7788262
• Molar Refractivity: 60.8503 cm^3
• Polarizability: 24.12276 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%