2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol

C19H19BrN8O3 — CID 5182403

About 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol

2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol (PubChem CID 5182403) has the molecular formula C19H19BrN8O3 and a molecular weight of 487.32 g/mol. Its IUPAC name is 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
• PubChem CID: 5182403
• Molecular Formula: C19H19BrN8O3
• Molecular Weight: 487.32 g/mol
• Exact Mass: 486.08
• IUPAC Name: 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol
• SMILES: CN(C)c1nc(NCc2ccccc2)nc(NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)n1
• InChI: InChI=1S/C19H19BrN8O3/c1-27(2)19-24-17(21-10-12-6-4-3-5-7-12)23-18(25-19)26-22-11-13-8-14(28(30)31)9-15(20)16(13)29/h3-9,11,29H,10H2,1-2H3,(H2,21,23,24,25,26)
• InChIKey: UKOVZBIAERWVFW-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 141.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.32
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol?

The IUPAC name of 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol (CID 5182403) is 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol.

What is the SMILES notation for 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol?

The canonical SMILES for 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol is CN(C)c1nc(NCc2ccccc2)nc(NN=Cc2cc([N+](=O)[O-])cc(Br)c2O)n1.

What is the InChIKey of 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol?

The InChIKey is UKOVZBIAERWVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN8O3/c1-27(2)19-24-17(21-10-12-6-4-3-5-7-12)23-18(25-19)26-22-11-13-8-14(28(30)31)9-15(20)16(13)29/h3-9,11,29H,10H2,1-2H3,(H2,21,23,24,25,26).

What are the key properties of 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol?

2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol has a molecular weight of 487.32 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-4-nitrophenol is sourced from PubChem (CID 5182403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).