2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol

C20H22BrN7O — CID 135615119

IUPAC2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
SMILESCCN(CC)c1nc(N/N=C/c2cc(Br)ccc2O)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H22BrN7O/c1-3-28(4-2)20-25-18(23-16-8-6-5-7-9-16)24-19(26-20)27-22-13-14-12-15(21)10-11-17(14)29/h5-13,29H,3-4H2,1-2H3,(H2,23,24,25,26,27)/b22-13+
InChIKeyAAODCWQOHYTNNP-LPYMAVHISA-N
MW456.35 g/mol
LogP4.38
Rot. Bonds8

About 2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol

2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol (PubChem CID 135615119) has the molecular formula C20H22BrN7O and a molecular weight of 456.35 g/mol. Its IUPAC name is 2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
PubChem CID135615119
Molecular FormulaC20H22BrN7O
Molecular Weight456.35 g/mol
Exact Mass455.11
IUPAC Name2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
SMILESCCN(CC)c1nc(N/N=C/c2cc(Br)ccc2O)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H22BrN7O/c1-3-28(4-2)20-25-18(23-16-8-6-5-7-9-16)24-19(26-20)27-22-13-14-12-15(21)10-11-17(14)29/h5-13,29H,3-4H2,1-2H3,(H2,23,24,25,26,27)/b22-13+
InChIKeyAAODCWQOHYTNNP-LPYMAVHISA-N
XLogP4.38
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol
CID 136833641
2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
CID 3280027
4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 137084979
2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dibromophenol
CID 135419784
2,4-dibromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136680616
2-[(E)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135419565
4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136919744
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
2-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 137172606
2-[(Z)-[[4-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136898159
2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 50870627
2-[(Z)-[[4-anilino-6-(2,4-dimethylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135887721

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol?
The IUPAC name of 2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol (CID 135615119) is 2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol.
What is the SMILES notation for 2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol?
The canonical SMILES for 2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol is CCN(CC)c1nc(N/N=C/c2cc(Br)ccc2O)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol?
The InChIKey is AAODCWQOHYTNNP-LPYMAVHISA-N. The full InChI is InChI=1S/C20H22BrN7O/c1-3-28(4-2)20-25-18(23-16-8-6-5-7-9-16)24-19(26-20)27-22-13-14-12-15(21)10-11-17(14)29/h5-13,29H,3-4H2,1-2H3,(H2,23,24,25,26,27)/b22-13+.
What are the key properties of 2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol?
2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol has a molecular weight of 456.35 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol is sourced from PubChem (CID 135615119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).