N-[(3-chlorophenyl)methyl]-4-ethoxyaniline

• ChemBase ID: 28843
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: N(c1ccc(cc1)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOc1ccc(cc1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C15H16ClNO/c1-2-18-15-8-6-14(7-9-15)17-11-12-4-3-5-13(16)10-12/h3-10,17H,2,11H2,1H3
• InChIKey: SZFMMQOMFLBOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-4-ethoxyaniline
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-4-ethoxyaniline
• Synonyms: N-(3-Chlorobenzyl)-4-ethoxyaniline

Database IDs

• MDL Number: MFCD06408096
• PubChem SID: 160992150
• PubChem CID: 4712079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.86738
• LogD (pH = 7.4): 3.9721637
• Log P: 3.9736784
• Molar Refractivity: 76.881 cm^3
• Polarizability: 29.121803 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