3-chloro-2-[2-(2-methoxyethoxy)ethoxy]aniline

• ChemBase ID: 19564
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1(c(N)cccc1Cl)OCCOCCOC
• Canonical SMILES: COCCOCCOc1c(N)cccc1Cl
• InChI: InChI=1S/C11H16ClNO3/c1-14-5-6-15-7-8-16-11-9(12)3-2-4-10(11)13/h2-4H,5-8,13H2,1H3
• InChIKey: NTALMRHRUHHEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[2-(2-methoxyethoxy)ethoxy]aniline
• IUPAC Traditional name: 3-chloro-2-[2-(2-methoxyethoxy)ethoxy]aniline
• Synonyms: 3-Chloro-2-[2-(2-methoxyethoxy)ethoxy]aniline

Database IDs

• MDL Number: MFCD08687357
• PubChem SID: 160982871
• PubChem CID: 26189149

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4912008
• LogD (pH = 7.4): 1.496672
• Log P: 1.4967422
• Molar Refractivity: 64.1134 cm^3
• Polarizability: 24.666681 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false