2-N-tert-butyl-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine

• ChemBase ID: 242739
• Molecular Formular: C11H22N6
• Molecular Mass: 238.33258
• Monoisotopic Mass: 238.19059473
• SMILES: c1(nc(nc(n1)NCC)NCC)NC(C)(C)C
• Canonical SMILES: CCNc1nc(NCC)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C11H22N6/c1-6-12-8-14-9(13-7-2)16-10(15-8)17-11(3,4)5/h6-7H2,1-5H3,(H3,12,13,14,15,16,17)
• InChIKey: UBCBDPVUYWSIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-tert-butyl-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
• IUPAC Traditional name: 2-N-tert-butyl-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
• Synonyms: N~2~-(tert-butyl)-N~4~,N~6~-diethyl-1,3,5-triazine-2,4,6-triamine

Database IDs

• MDL Number: MFCD22578509
• PubChem SID: 164298649
• PubChem CID: 7589453

CALCULATED PROPERTIES

• Acid pKa: 14.60135
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.22479995
• LogD (pH = 7.4): 1.391224
• Log P: 2.078
• Molar Refractivity: 76.2438 cm^3
• Polarizability: 25.80099 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.184

Product Information

• Purity: 95%