2-N-butyl-6-phenyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 37119
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: c1(nc(nc(n1)NCCCC)N)c1ccccc1
• Canonical SMILES: CCCCNc1nc(N)nc(n1)c1ccccc1
• InChI: InChI=1S/C13H17N5/c1-2-3-9-15-13-17-11(16-12(14)18-13)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H3,14,15,16,17,18)
• InChIKey: FBTHIHKTIQLWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-butyl-6-phenyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-butyl-6-phenyl-1,3,5-triazine-2,4-diamine
• Synonyms: N-Butyl-6-phenyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD12028096
• PubChem SID: 161000426
• PubChem CID: 23292941

CALCULATED PROPERTIES

• Acid pKa: 15.174446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9264348
• LogD (pH = 7.4): 3.4327598
• Log P: 3.4453583
• Molar Refractivity: 86.5925 cm^3
• Polarizability: 27.56739 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false