2-[({3-[(2-chlorophenyl)methoxy]phenyl}methyl)amino]ethan-1-ol

• ChemBase ID: 249607
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c1(c(Cl)cccc1)COc1cc(CNCCO)ccc1
• Canonical SMILES: OCCNCc1cccc(c1)OCc1ccccc1Cl
• InChI: InChI=1S/C16H18ClNO2/c17-16-7-2-1-5-14(16)12-20-15-6-3-4-13(10-15)11-18-8-9-19/h1-7,10,18-19H,8-9,11-12H2
• InChIKey: HLYKKFJNKCCMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-[(2-chlorophenyl)methoxy]phenyl}methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[({3-[(2-chlorophenyl)methoxy]phenyl}methyl)amino]ethanol
• Synonyms: 2-({3-[(2-chlorobenzyl)oxy]benzyl}amino)ethanol

Database IDs

• MDL Number: MFCD03786007
• PubChem SID: 164305517
• PubChem CID: 2215377

CALCULATED PROPERTIES

• Acid pKa: 15.601629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.043977
• LogD (pH = 7.4): 1.3975886
• Log P: 3.012339
• Molar Refractivity: 81.4789 cm^3
• Polarizability: 31.96733 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 50°C
• Hydrophobicity(logP): 3.318

Product Information

• Purity: 95%