6-chloro-2-N-ethyl-4-N-propyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 37122
• Molecular Formular: C8H14ClN5
• Molecular Mass: 215.68326
• Monoisotopic Mass: 215.09377315
• SMILES: c1(nc(nc(n1)NCCC)NCC)Cl
• Canonical SMILES: CCCNc1nc(NCC)nc(n1)Cl
• InChI: InChI=1S/C8H14ClN5/c1-3-5-11-8-13-6(9)12-7(14-8)10-4-2/h3-5H2,1-2H3,(H2,10,11,12,13,14)
• InChIKey: MKPLRLYVGXPSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-ethyl-4-N-propyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-ethyl-4-N-propyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Chloro-N-ethyl-N'-propyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD00466645
• PubChem SID: 161000429
• PubChem CID: 13318221

CALCULATED PROPERTIES

• Acid pKa: 14.68464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3012457
• LogD (pH = 7.4): 2.30352
• Log P: 2.303549
• Molar Refractivity: 62.321 cm^3
• Polarizability: 21.194187 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false