2-N-benzyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60865
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: n1c(ncnc1N)NCc1ccccc1
• Canonical SMILES: Nc1ncnc(n1)NCc1ccccc1
• InChI: InChI=1S/C10H11N5/c11-9-13-7-14-10(15-9)12-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,11,12,13,14,15)
• InChIKey: VWWIROAZLXEHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-benzyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-benzyl-1,3,5-triazine-2,4-diamine
• Synonyms: N-Benzyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD01679015
• PubChem SID: 162026606
• PubChem CID: 77707

CALCULATED PROPERTIES

• Acid pKa: 14.106615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3066922
• LogD (pH = 7.4): 1.57678
• Log P: 1.5816294
• Molar Refractivity: 61.9204 cm^3
• Polarizability: 21.36043 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