3-chloro-N-{[2-(2-ethoxyethoxy)phenyl]methyl}-4-methoxyaniline

• ChemBase ID: 29236
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 335.82518
• Monoisotopic Mass: 335.12882125
• SMILES: c1(cc(NCc2c(OCCOCC)cccc2)ccc1OC)Cl
• Canonical SMILES: CCOCCOc1ccccc1CNc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C18H22ClNO3/c1-3-22-10-11-23-17-7-5-4-6-14(17)13-20-15-8-9-18(21-2)16(19)12-15/h4-9,12,20H,3,10-11,13H2,1-2H3
• InChIKey: QRRBLXPBVOFRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{[2-(2-ethoxyethoxy)phenyl]methyl}-4-methoxyaniline
• IUPAC Traditional name: 3-chloro-N-{[2-(2-ethoxyethoxy)phenyl]methyl}-4-methoxyaniline
• Synonyms: 3-Chloro-N-[2-(2-ethoxyethoxy)benzyl]-4-methoxyaniline

Database IDs

• MDL Number: MFCD10687854
• PubChem SID: 160992543
• PubChem CID: 28308514

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7331135
• LogD (pH = 7.4): 3.7685604
• Log P: 3.7690318
• Molar Refractivity: 94.3877 cm^3
• Polarizability: 36.03805 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false