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

• ChemBase ID: 60884
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n1c(ncnc1N)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Nc1ncnc(n1)N
• InChI: InChI=1S/C11H13N5O/c1-2-17-9-5-3-8(4-6-9)15-11-14-7-13-10(12)16-11/h3-7H,2H2,1H3,(H3,12,13,14,15,16)
• InChIKey: ZWXHFGCPMUAGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07157546
• PubChem SID: 162026625
• PubChem CID: 799232

CALCULATED PROPERTIES

• Acid pKa: 13.300714
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9785763
• LogD (pH = 7.4): 2.0228448
• Log P: 2.0234406
• Molar Refractivity: 66.812 cm^3
• Polarizability: 23.891594 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false