N-[(4-aminophenyl)methyl]-2-nitroaniline

• ChemBase ID: 51038
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: [N+](=O)(c1c(NCc2ccc(N)cc2)cccc1)[O-]
• Canonical SMILES: Nc1ccc(cc1)CNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H13N3O2/c14-11-7-5-10(6-8-11)9-15-12-3-1-2-4-13(12)16(17)18/h1-8,15H,9,14H2
• InChIKey: QEAGCPNOFGQAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-aminophenyl)methyl]-2-nitroaniline
• IUPAC Traditional name: N-[(4-aminophenyl)methyl]-2-nitroaniline
• Synonyms: N-(4-Aminobenzyl)-2-nitroaniline

Database IDs

• MDL Number: MFCD14584850
• PubChem SID: 162055801
• PubChem CID: 50853284

CALCULATED PROPERTIES

• Acid pKa: 14.0426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.916013
• LogD (pH = 7.4): 2.931356
• Log P: 2.9315553
• Molar Refractivity: 72.8895 cm^3
• Polarizability: 25.900154 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%