3-chloro-4-[2-(2-methoxyethoxy)ethoxy]aniline hydrochloride

• ChemBase ID: 20031
• Molecular Formular: C11H17Cl2NO3
• Molecular Mass: 282.16358
• Monoisotopic Mass: 281.05854877
• SMILES: c1(cc(N)ccc1OCCOCCOC)Cl.Cl
• Canonical SMILES: COCCOCCOc1ccc(cc1Cl)N.Cl
• InChI: InChI=1S/C11H16ClNO3.ClH/c1-14-4-5-15-6-7-16-11-3-2-9(13)8-10(11)12;/h2-3,8H,4-7,13H2,1H3;1H
• InChIKey: BCKRWRFWYOVYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[2-(2-methoxyethoxy)ethoxy]aniline hydrochloride
• IUPAC Traditional name: 3-chloro-4-[2-(2-methoxyethoxy)ethoxy]aniline hydrochloride
• Synonyms: 3-Chloro-4-[2-(2-methoxyethoxy)ethoxy]aniline hydrochloride

Database IDs

• MDL Number: MFCD11100480
• PubChem SID: 160983338
• PubChem CID: 46735571

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4719832
• LogD (pH = 7.4): 1.4964215
• Log P: 1.4967422
• Molar Refractivity: 64.1134 cm^3
• Polarizability: 24.66495 Å^3
• Polar Surface Area: 53.71 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false