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

• ChemBase ID: 76447
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: [N+](=O)(c1c(cc(cc1)N(C)C)N)[O-]
• Canonical SMILES: CN(c1ccc(c(c1)N)[N+](=O)[O-])C
• InChI: InChI=1S/C8H11N3O2/c1-10(2)6-3-4-8(11(12)13)7(9)5-6/h3-5H,9H2,1-2H3
• InChIKey: WJTOMXLUNDWLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine
• IUPAC Traditional name: 1-N,1-N-dimethyl-4-nitrobenzene-1,3-diamine
• Synonyms: 3-amino N,N-dimethyl 4-nitro aniline; 3-Amino-4-nitro-N,N-dimethylaniline

Database IDs

• CAS Number: 20691-71-8; 2069-71-8
• MDL Number: MFCD01320677
• PubChem SID: 162041351
• PubChem CID: 2733451

CALCULATED PROPERTIES

• Acid pKa: 15.837567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8423332
• LogD (pH = 7.4): 1.8423477
• Log P: 1.8423479
• Molar Refractivity: 52.5117 cm^3
• Polarizability: 18.181784 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-114°C