N-[(2-chlorophenyl)methyl]-2-ethoxyaniline

• ChemBase ID: 29132
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: N(Cc1c(Cl)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NCc1ccccc1Cl
• InChI: InChI=1S/C15H16ClNO/c1-2-18-15-10-6-5-9-14(15)17-11-12-7-3-4-8-13(12)16/h3-10,17H,2,11H2,1H3
• InChIKey: WLXBFSQIIRIKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-2-ethoxyaniline
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-2-ethoxyaniline
• Synonyms: N-(2-Chlorobenzyl)-2-ethoxyaniline

Database IDs

• MDL Number: MFCD10687760
• PubChem SID: 160992439
• PubChem CID: 28308380

CALCULATED PROPERTIES

• Acid pKa: 18.90807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9525325
• LogD (pH = 7.4): 3.9734056
• Log P: 3.9736784
• Molar Refractivity: 76.881 cm^3
• Polarizability: 29.128016 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false