2-N-cyclohexyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60864
• Molecular Formular: C9H15N5
• Molecular Mass: 193.2489
• Monoisotopic Mass: 193.13274551
• SMILES: n1c(ncnc1N)NC1CCCCC1
• Canonical SMILES: Nc1ncnc(n1)NC1CCCCC1
• InChI: InChI=1S/C9H15N5/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,10,11,12,13,14)
• InChIKey: LGEWDCMCTODBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-cyclohexyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-cyclohexyl-1,3,5-triazine-2,4-diamine
• Synonyms: N-Cyclohexyl-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD00023180
• PubChem SID: 162026605
• PubChem CID: 295554

CALCULATED PROPERTIES

• Acid pKa: 14.628854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.375584
• LogD (pH = 7.4): 1.6514354
• Log P: 1.6564268
• Molar Refractivity: 58.322 cm^3
• Polarizability: 20.262327 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false