2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol

C18H19Br2N3O — CID 135517127

IUPAC2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19Br2N3O/c19-16-10-15(18(24)17(20)11-16)12-21-23-8-6-22(7-9-23)13-14-4-2-1-3-5-14/h1-5,10-12,24H,6-9,13H2/b21-12+
InChIKeyGDLYESHVJHYNEC-CIAFOILYSA-N
MW453.18 g/mol
LogP4.07
Rot. Bonds4

About 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol

2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol (PubChem CID 135517127) has the molecular formula C18H19Br2N3O and a molecular weight of 453.18 g/mol. Its IUPAC name is 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol.

Molecular Properties

Compound Name2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol
PubChem CID135517127
Molecular FormulaC18H19Br2N3O
Molecular Weight453.18 g/mol
Exact Mass450.99
IUPAC Name2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol
SMILESOc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19Br2N3O/c19-16-10-15(18(24)17(20)11-16)12-21-23-8-6-22(7-9-23)13-14-4-2-1-3-5-14/h1-5,10-12,24H,6-9,13H2/b21-12+
InChIKeyGDLYESHVJHYNEC-CIAFOILYSA-N
XLogP4.07
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.18
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol?
The IUPAC name of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol (CID 135517127) is 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol.
What is the SMILES notation for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol?
The canonical SMILES for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol is Oc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol?
The InChIKey is GDLYESHVJHYNEC-CIAFOILYSA-N. The full InChI is InChI=1S/C18H19Br2N3O/c19-16-10-15(18(24)17(20)11-16)12-21-23-8-6-22(7-9-23)13-14-4-2-1-3-5-14/h1-5,10-12,24H,6-9,13H2/b21-12+.
What are the key properties of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol?
2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol has a molecular weight of 453.18 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-4,6-dibromophenol is sourced from PubChem (CID 135517127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).