4-[(dimethylamino)methyl]-2-nitroaniline

• ChemBase ID: 246861
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: [N+](=O)(c1c(ccc(c1)CN(C)C)N)[O-]
• Canonical SMILES: CN(Cc1ccc(c(c1)[N+](=O)[O-])N)C
• InChI: InChI=1S/C9H13N3O2/c1-11(2)6-7-3-4-8(10)9(5-7)12(13)14/h3-5H,6,10H2,1-2H3
• InChIKey: ZVIOAVVHBYSARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-2-nitroaniline
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-2-nitroaniline
• Synonyms: 4-[(dimethylamino)methyl]-2-nitroaniline

Database IDs

• MDL Number: MFCD16689337
• PubChem SID: 164302771
• PubChem CID: 62183213

CALCULATED PROPERTIES

• Acid pKa: 15.715601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.165514
• LogD (pH = 7.4): 0.5922024
• Log P: 1.6757008
• Molar Refractivity: 56.6258 cm^3
• Polarizability: 20.385427 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%