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

• ChemBase ID: 48612
• Molecular Formular: C12H14ClN5
• Molecular Mass: 263.72606
• Monoisotopic Mass: 263.09377315
• SMILES: c1(nc(nc(n1)Cl)N)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1nc(N)nc(n1)Cl)Cc1ccccc1
• InChI: InChI=1S/C12H14ClN5/c1-2-18(8-9-6-4-3-5-7-9)12-16-10(13)15-11(14)17-12/h3-7H,2,8H2,1H3,(H2,14,15,16,17)
• InChIKey: GMLMXPIQRGZABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-benzyl-6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-benzyl-6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
• Synonyms: N2-Benzyl-6-chloro-N2-ethyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD13561907
• PubChem SID: 162053375
• PubChem CID: 56831791

CALCULATED PROPERTIES

• Acid pKa: 15.515353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4801724
• LogD (pH = 7.4): 3.482227
• Log P: 3.4822533
• Molar Refractivity: 76.4024 cm^3
• Polarizability: 27.059925 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