1-N,4-N-dimethylbenzene-1,4-diamine

• ChemBase ID: 159617
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1c(ccc(c1)NC)NC
• Canonical SMILES: CNc1ccc(cc1)NC
• InChI: InChI=1S/C8H12N2/c1-9-7-3-5-8(10-2)6-4-7/h3-6,9-10H,1-2H3
• InChIKey: PVRZMTHMPKVOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,4-N-dimethylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N,4-N-dimethylbenzene-1,4-diamine
• Synonyms: N1,N4-Dimethyl-1,4-benzenediamine; Antioxidant 3100; N,N'-Dimethyl-1,4-phenylenediamine; N,N'-Dimethyl-p-phenylenediamine; N,N'-Dimethylbenzene-1,4-diamine; Alarmine

Database IDs

• CAS Number: 105-10-2
• PubChem SID: 162253752
• PubChem CID: 68306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.33431894
• LogD (pH = 7.4): 0.8328581
• Log P: 0.9188021
• Molar Refractivity: 46.4456 cm^3
• Polarizability: 16.303928 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A511380

A degradation product of mutagenic Acid orange 52 by plasid DNA damage.

REFERENCES

• Bjelland, S., et al.: Mutat. Res., 531, 37 (2003)
• Buzzeo, M., et al.: Chem. Phys. Chem., 5, 1106 (2003)
• Moriwaki, H., et al.: Toxicol. In Vitro, 22, 36 (2003)