5-bromo-2-[2-(morpholin-4-yl)ethoxy]aniline

• ChemBase ID: 20585
• Molecular Formular: C12H17BrN2O2
• Molecular Mass: 301.17958
• Monoisotopic Mass: 300.04733979
• SMILES: c1(cc(ccc1OCCN1CCOCC1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)OCCN1CCOCC1
• InChI: InChI=1S/C12H17BrN2O2/c13-10-1-2-12(11(14)9-10)17-8-5-15-3-6-16-7-4-15/h1-2,9H,3-8,14H2
• InChIKey: MPMUGFHBJYPPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[2-(morpholin-4-yl)ethoxy]aniline
• IUPAC Traditional name: 5-bromo-2-[2-(morpholin-4-yl)ethoxy]aniline
• Synonyms: 5-Bromo-2-[2-(4-morpholinyl)ethoxy]aniline

Database IDs

• MDL Number: MFCD08687034
• PubChem SID: 160983892
• PubChem CID: 26190399

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48485166
• LogD (pH = 7.4): 1.500343
• Log P: 1.5555453
• Molar Refractivity: 71.938 cm^3
• Polarizability: 27.4883 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