4-bromo-5-ethoxy-2-nitro-N-propylaniline

• ChemBase ID: 290313
• Molecular Formular: C11H15BrN2O3
• Molecular Mass: 303.1524
• Monoisotopic Mass: 302.02660435
• SMILES: CCCNc1cc(OCC)c(Br)cc1[N+](=O)[O-]
• Canonical SMILES: CCCNc1cc(OCC)c(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C11H15BrN2O3/c1-3-5-13-9-7-11(17-4-2)8(12)6-10(9)14(15)16/h6-7,13H,3-5H2,1-2H3
• InChIKey: AISIHUDSSRSTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-ethoxy-2-nitro-N-propylaniline
• IUPAC Traditional name: 4-bromo-5-ethoxy-2-nitro-N-propylaniline
• Synonyms: 4-Bromo-5-ethoxy-2-nitro-N-propylaniline

Database IDs

• CAS Number: 1280786-62-0
• PubChem SID: 180675844
• PubChem CID: 53216250

CALCULATED PROPERTIES

• Acid pKa: 12.385507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8832278
• LogD (pH = 7.4): 3.8832278
• Log P: 3.8832278
• Molar Refractivity: 70.6795 cm^3
• Polarizability: 26.139677 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%