3-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylaniline

• ChemBase ID: 29084
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1(cc(NCc2ccc(cc2)OCC)ccc1C)Cl
• Canonical SMILES: CCOc1ccc(cc1)CNc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C16H18ClNO/c1-3-19-15-8-5-13(6-9-15)11-18-14-7-4-12(2)16(17)10-14/h4-10,18H,3,11H2,1-2H3
• InChIKey: CUHDQRGRBAIJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylaniline
• IUPAC Traditional name: 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylaniline
• Synonyms: 3-Chloro-N-(4-ethoxybenzyl)-4-methylaniline

Database IDs

• MDL Number: MFCD10687720
• PubChem SID: 160992391
• PubChem CID: 28308332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.475658
• LogD (pH = 7.4): 4.4869537
• Log P: 4.4870996
• Molar Refractivity: 81.9222 cm^3
• Polarizability: 30.887804 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