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

C19H20N8O3 — CID 135416265

IUPAC2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
SMILESCN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C19H20N8O3/c1-26(2)19-23-17(20-11-13-6-4-3-5-7-13)22-18(24-19)25-21-12-14-10-15(27(29)30)8-9-16(14)28/h3-10,12,28H,11H2,1-2H3,(H2,20,22,23,24,25)/b21-12+
InChIKeyOHQGMWRHKLDOPI-CIAFOILYSA-N
MW408.42 g/mol
LogP2.61
Rot. Bonds8

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

2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135416265) has the molecular formula C19H20N8O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
PubChem CID135416265
Molecular FormulaC19H20N8O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
SMILESCN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C19H20N8O3/c1-26(2)19-23-17(20-11-13-6-4-3-5-7-13)22-18(24-19)25-21-12-14-10-15(27(29)30)8-9-16(14)28/h3-10,12,28H,11H2,1-2H3,(H2,20,22,23,24,25)/b21-12+
InChIKeyOHQGMWRHKLDOPI-CIAFOILYSA-N
XLogP2.61
TPSA141.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 135416265) is 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)n1.
What is the InChIKey of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The InChIKey is OHQGMWRHKLDOPI-CIAFOILYSA-N. The full InChI is InChI=1S/C19H20N8O3/c1-26(2)19-23-17(20-11-13-6-4-3-5-7-13)22-18(24-19)25-21-12-14-10-15(27(29)30)8-9-16(14)28/h3-10,12,28H,11H2,1-2H3,(H2,20,22,23,24,25)/b21-12+.
What are the key properties of 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 408.42 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135416265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).