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

• ChemBase ID: 60867
• Molecular Formular: C11H13N5
• Molecular Mass: 215.25442
• Monoisotopic Mass: 215.11709544
• SMILES: n1c(ncnc1N)NCCc1ccccc1
• Canonical SMILES: Nc1ncnc(n1)NCCc1ccccc1
• InChI: InChI=1S/C11H13N5/c12-10-14-8-15-11(16-10)13-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,12,13,14,15,16)
• InChIKey: FGPGUEZCWJZEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00454115
• PubChem SID: 162026608
• PubChem CID: 869186

CALCULATED PROPERTIES

• Acid pKa: 14.974527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5763736
• LogD (pH = 7.4): 1.8649774
• Log P: 1.8702905
• Molar Refractivity: 66.6754 cm^3
• Polarizability: 23.12639 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false