4,6-dimethylbenzene-1,3-diamine

• ChemBase ID: 180435
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1(cc(c(cc1C)C)N)N
• Canonical SMILES: Nc1cc(N)c(cc1C)C
• InChI: InChI=1S/C8H12N2/c1-5-3-6(2)8(10)4-7(5)9/h3-4H,9-10H2,1-2H3
• InChIKey: DCSSXQMBIGEQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylbenzene-1,3-diamine
• IUPAC Traditional name: 4,6-dimethylbenzene-1,3-diamine
• Synonyms: 4,6-Diamino-1,3-m-xylene

Database IDs

• CAS Number: 3134-10-9
• PubChem SID: 164236345
• PubChem CID: 854386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.047121
• LogD (pH = 7.4): 1.3369461
• Log P: 1.3422366
• Molar Refractivity: 45.5412 cm^3
• Polarizability: 16.145998 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true