1-N,1-N-dimethyl-3-nitrobenzene-1,4-diamine

• ChemBase ID: 76449
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: N(c1cc(c(cc1)N)[N+](=O)[O-])(C)C
• Canonical SMILES: CN(c1ccc(c(c1)[N+](=O)[O-])N)C
• InChI: InChI=1S/C8H11N3O2/c1-10(2)6-3-4-7(9)8(5-6)11(12)13/h3-5H,9H2,1-2H3
• InChIKey: COWGRITUYIECBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-3-nitrobenzene-1,4-diamine; N1,N1-dimethyl-3-nitrobenzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-dimethyl-3-nitrobenzene-1,4-diamine; N1,N1-dimethyl-3-nitrobenzene-1,4-diamine
• Synonyms: N1,N1-Dimethyl-3-nitrobenzene-1,4-diamine; 2-Amino-5-(dimethylamino)nitrobenzene; 4-(Dimethylamino)-2-nitroaniline; N1,N1-DiMethyl-3-nitrobenzene-1,4-diaMine

Database IDs

• CAS Number: 16293-12-2
• MDL Number: MFCD00845876
• PubChem SID: 162041353
• PubChem CID: 2733452

CALCULATED PROPERTIES

• Acid pKa: 17.78322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8370523
• LogD (pH = 7.4): 1.8422809
• Log P: 1.8423479
• Molar Refractivity: 51.5075 cm^3
• Polarizability: 18.181273 Å^3
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-122°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%