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

• ChemBase ID: 310557
• Molecular Formular: C10H10ClN5
• Molecular Mass: 235.6729
• Monoisotopic Mass: 235.06247303
• SMILES: n1c(nc(nc1N)Cl)NCc1ccccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)Cl
• InChI: InChI=1S/C10H10ClN5/c11-8-14-9(12)16-10(15-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16)
• InChIKey: XSDWOOUKAMFWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 189250-15-5
• MDL Number: MFCD00447778

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4870768
• LogD (pH = 7.4): 2.4901404
• Log P: 2.4901798
• Molar Refractivity: 67.419 cm^3
• Polarizability: 23.391811 Å^3
• Polar Surface Area: 76.72 Å^2