N-[(4-nitrophenyl)methyl]aniline

• ChemBase ID: 285075
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: [N+](=O)(c1ccc(CNc2ccccc2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CNc1ccccc1
• InChI: InChI=1S/C13H12N2O2/c16-15(17)13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h1-9,14H,10H2
• InChIKey: BFPIOTHCNQDBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-nitrophenyl)methyl]aniline
• IUPAC Traditional name: N-[(4-nitrophenyl)methyl]aniline
• Synonyms: N-[(4-nitrophenyl)methyl]aniline

Database IDs

• MDL Number: MFCD00439160
• PubChem SID: 180670606
• PubChem CID: 96956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0992692
• LogD (pH = 7.4): 3.1103382
• Log P: 3.1104813
• Molar Refractivity: 68.1891 cm^3
• Polarizability: 24.754295 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.832

Product Information

• Purity: 95%