3-nitro-1-N-[(2,4,6-trimethylphenyl)methyl]benzene-1,4-diamine

• ChemBase ID: 277042
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: [N+](=O)(c1cc(NCc2c(cc(cc2C)C)C)ccc1N)[O-]
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CNc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C16H19N3O2/c1-10-6-11(2)14(12(3)7-10)9-18-13-4-5-15(17)16(8-13)19(20)21/h4-8,18H,9,17H2,1-3H3
• InChIKey: OPHUVZDLTOOXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1-N-[(2,4,6-trimethylphenyl)methyl]benzene-1,4-diamine
• IUPAC Traditional name: 3-nitro-1-N-[(2,4,6-trimethylphenyl)methyl]benzene-1,4-diamine
• Synonyms: 3-nitro-1-N-[(2,4,6-trimethylphenyl)methyl]benzene-1,4-diamine

Database IDs

• MDL Number: MFCD19686298
• PubChem SID: 164332952
• PubChem CID: 54594464

CALCULATED PROPERTIES

• Acid pKa: 18.435211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4383388
• LogD (pH = 7.4): 4.471381
• Log P: 4.4718194
• Molar Refractivity: 88.0131 cm^3
• Polarizability: 31.19 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.37

Product Information

• Purity: 95%