N-(2-aminoethyl)-2-nitroaniline

• ChemBase ID: 265007
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: [N+](=O)(c1c(NCCN)cccc1)[O-]
• Canonical SMILES: NCCNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H11N3O2/c9-5-6-10-7-3-1-2-4-8(7)11(12)13/h1-4,10H,5-6,9H2
• InChIKey: OQOLYTBWYAUNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-nitroaniline
• IUPAC Traditional name: N-(2-aminoethyl)-2-nitroaniline
• Synonyms: N-(2-aminoethyl)-2-nitroaniline

Database IDs

• MDL Number: MFCD00622913
• PubChem SID: 164320917
• PubChem CID: 2771787

CALCULATED PROPERTIES

• Acid pKa: 13.111535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7596767
• LogD (pH = 7.4): -0.9183478
• Log P: 1.2390243
• Molar Refractivity: 51.5263 cm^3
• Polarizability: 18.55457 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%