4-(azepan-1-yl)-3-nitroaniline

• ChemBase ID: 22173
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCCCCC1)N
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])N1CCCCCC1
• InChI: InChI=1S/C12H17N3O2/c13-10-5-6-11(12(9-10)15(16)17)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,13H2
• InChIKey: AXCMPAWDTLJSBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-3-nitroaniline
• IUPAC Traditional name: 4-(azepan-1-yl)-3-nitroaniline
• Synonyms: 4-(Hexamethyleneimin-1-yl)-3-nitroaniline; 4-Azepan-1-yl-3-nitroaniline; 4-(Homopiperidin-1-yl)-3-nitroaniline

Database IDs

• MDL Number: MFCD09038317
• PubChem SID: 160985480
• PubChem CID: 26597678

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.463225
• LogD (pH = 7.4): 2.4869714
• Log P: 2.4872828
• Molar Refractivity: 69.2547 cm^3
• Polarizability: 24.7981 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-75°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false