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

• ChemBase ID: 48592
• Molecular Formular: C8H14ClN5
• Molecular Mass: 215.68326
• Monoisotopic Mass: 215.09377315
• SMILES: c1(nc(nc(n1)Cl)N)N(CCCC)C
• Canonical SMILES: CCCCN(c1nc(N)nc(n1)Cl)C
• InChI: InChI=1S/C8H14ClN5/c1-3-4-5-14(2)8-12-6(9)11-7(10)13-8/h3-5H2,1-2H3,(H2,10,11,12,13)
• InChIKey: DLERGVHBGXIBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-butyl-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-butyl-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine
• Synonyms: N~2~-butyl-6-chloro-N~2~-methyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD13561888
• PubChem SID: 162053355
• PubChem CID: 56831788

CALCULATED PROPERTIES

• Acid pKa: 15.524973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7223907
• LogD (pH = 7.4): 2.72484
• Log P: 2.7248714
• Molar Refractivity: 60.9148 cm^3
• Polarizability: 21.19422 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false