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

• ChemBase ID: 48607
• Molecular Formular: C11H18ClN5
• Molecular Mass: 255.74712
• Monoisotopic Mass: 255.12507328
• SMILES: c1(nc(nc(n1)Cl)N)N(C1CCCCC1)CC
• Canonical SMILES: CCN(c1nc(N)nc(n1)Cl)C1CCCCC1
• InChI: InChI=1S/C11H18ClN5/c1-2-17(8-6-4-3-5-7-8)11-15-9(12)14-10(13)16-11/h8H,2-7H2,1H3,(H2,13,14,15,16)
• InChIKey: MMNDZFUUJHNLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-cyclohexyl-2-N-ethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-cyclohexyl-2-N-ethyl-1,3,5-triazine-2,4-diamine
• Synonyms: N-(4-Amino-6-chloro-1,3,5-triazin-2-yl)-N-cyclohexyl-N-ethylamine

Database IDs

• MDL Number: MFCD13561902
• PubChem SID: 162053370
• PubChem CID: 53410711

CALCULATED PROPERTIES

• Acid pKa: 15.517044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5549057
• LogD (pH = 7.4): 3.5570238
• Log P: 3.5570507
• Molar Refractivity: 72.804 cm^3
• Polarizability: 25.970194 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false