2-(azepan-1-yl)-5-bromoaniline

• ChemBase ID: 47907
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: c1(N2CCCCCC2)c(cc(cc1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)N1CCCCCC1
• InChI: InChI=1S/C12H17BrN2/c13-10-5-6-12(11(14)9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
• InChIKey: KUWMITBPEIBVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-5-bromoaniline
• IUPAC Traditional name: 2-(azepan-1-yl)-5-bromoaniline
• Synonyms: 2-(1-Azepanyl)-5-bromoaniline

Database IDs

• MDL Number: MFCD09929510
• PubChem SID: 162052670
• PubChem CID: 24691269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1631339
• LogD (pH = 7.4): 3.3137488
• Log P: 3.3160512
• Molar Refractivity: 69.5528 cm^3
• Polarizability: 25.648703 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false