3-chloro-4-[2-(morpholin-4-yl)ethoxy]aniline dihydrochloride

• ChemBase ID: 20045
• Molecular Formular: C12H19Cl3N2O2
• Molecular Mass: 329.65046
• Monoisotopic Mass: 328.0512109
• SMILES: c1cc(N)cc(c1OCCN1CCOCC1)Cl.Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCCN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C12H17ClN2O2.2ClH/c13-11-9-10(14)1-2-12(11)17-8-5-15-3-6-16-7-4-15;;/h1-2,9H,3-8,14H2;2*1H
• InChIKey: JXVOVEOFVOPBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[2-(morpholin-4-yl)ethoxy]aniline dihydrochloride
• IUPAC Traditional name: 3-chloro-4-[2-(morpholin-4-yl)ethoxy]aniline dihydrochloride
• Synonyms: 3-Chloro-4-[2-(4-morpholinyl)ethoxy]phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD09879174
• PubChem SID: 160983352
• PubChem CID: 45075252

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8521278
• LogD (pH = 7.4): 1.3780552
• Log P: 1.3908373
• Molar Refractivity: 69.12 cm^3
• Polarizability: 26.586733 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false