N-[(2-aminophenyl)methyl]-2-nitroaniline

• ChemBase ID: 51039
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: [N+](=O)(c1c(NCc2c(N)cccc2)cccc1)[O-]
• Canonical SMILES: Nc1ccccc1CNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H13N3O2/c14-11-6-2-1-5-10(11)9-15-12-7-3-4-8-13(12)16(17)18/h1-8,15H,9,14H2
• InChIKey: NSOUJOMXGTXCKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminophenyl)methyl]-2-nitroaniline
• IUPAC Traditional name: N-[(2-aminophenyl)methyl]-2-nitroaniline
• Synonyms: N-(2-Aminobenzyl)-2-nitroaniline

Database IDs

• MDL Number: MFCD14584851
• PubChem SID: 162055802
• PubChem CID: 50853288

CALCULATED PROPERTIES

• Acid pKa: 13.955819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9284446
• LogD (pH = 7.4): 2.931516
• Log P: 2.9315553
• Molar Refractivity: 72.8895 cm^3
• Polarizability: 25.90043 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C; 101-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%