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

• ChemBase ID: 244373
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c1(cc(NCc2ccc(cc2)OCC)ccc1OC)Cl
• Canonical SMILES: CCOc1ccc(cc1)CNc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C16H18ClNO2/c1-3-20-14-7-4-12(5-8-14)11-18-13-6-9-16(19-2)15(17)10-13/h4-10,18H,3,11H2,1-2H3
• InChIKey: VAHFRWSHAGJKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-methoxyaniline
• IUPAC Traditional name: 3-chloro-N-[(4-ethoxyphenyl)methyl]-4-methoxyaniline
• Synonyms: N-(3-chloro-4-methoxyphenyl)-N-(4-ethoxybenzyl)amine

Database IDs

• MDL Number: MFCD04595297
• PubChem SID: 164300283
• PubChem CID: 961663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.771948
• LogD (pH = 7.4): 3.8154235
• Log P: 3.8160071
• Molar Refractivity: 83.3442 cm^3
• Polarizability: 31.65852 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.348

Product Information

• Purity: 95%