2-N-(4-ethylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60877
• Molecular Formular: C11H13N5
• Molecular Mass: 215.25442
• Monoisotopic Mass: 215.11709544
• SMILES: n1c(ncnc1N)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Nc1ncnc(n1)N
• InChI: InChI=1S/C11H13N5/c1-2-8-3-5-9(6-4-8)15-11-14-7-13-10(12)16-11/h3-7H,2H2,1H3,(H3,12,13,14,15,16)
• InChIKey: GDVGYDMDIFMVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(4-ethylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(4-ethylphenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-(4-Ethylphenyl)-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD13811731
• PubChem SID: 162026618
• PubChem CID: 28721684

CALCULATED PROPERTIES

• Acid pKa: 13.153552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7377126
• LogD (pH = 7.4): 2.7817018
• Log P: 2.782294
• Molar Refractivity: 65.2424 cm^3
• Polarizability: 23.122448 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false