4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol

C18H19BrClN3O — CID 135519237

IUPAC4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19BrClN3O/c19-16-3-6-18(24)15(11-16)12-21-23-9-7-22(8-10-23)13-14-1-4-17(20)5-2-14/h1-6,11-12,24H,7-10,13H2/b21-12+
InChIKeyHSUWYXXHZGISPD-CIAFOILYSA-N
MW408.73 g/mol
LogP3.96
Rot. Bonds4

About 4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol

4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 135519237) has the molecular formula C18H19BrClN3O and a molecular weight of 408.73 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID135519237
Molecular FormulaC18H19BrClN3O
Molecular Weight408.73 g/mol
Exact Mass407.04
IUPAC Name4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19BrClN3O/c19-16-3-6-18(24)15(11-16)12-21-23-9-7-22(8-10-23)13-14-1-4-17(20)5-2-14/h1-6,11-12,24H,7-10,13H2/b21-12+
InChIKeyHSUWYXXHZGISPD-CIAFOILYSA-N
XLogP3.96
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 53.96
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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Related Compounds

2,4-Dibromo-6-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135498007
4-Bromo-2-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135501759
4-Bromo-2-{[4-(4-chlorobenzyl)piperazin-1-yl]methyl}phenol
CID 2887065
(5-Bromo-2-methoxy-benzylidene)-(4-(2-chloro-benzyl)-piperazin-1-YL)-amine
CID 6861802
2-{[(E)-4-Benzyl-piperazin-1-ylimino]-methyl}-4,6-dibromo-phenol
CID 135517127
4-Bromo-2-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1371678
2-{[(4-Benzyl-1-piperazinyl)imino]methyl}-4-bromophenol
CID 135501777
2-(((4-(4-Chlorobenzyl)-1-piperazinyl)imino)methyl)-4,6-diiodophenol
CID 135400215
2-[4-(2-chlorobenzyl)piperazin-1-yl]-N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]acetohydrazide
CID 135635803
2,4-Dibromo-6-[[[4-(phenylmethyl)-1-piperazinyl]amino]methylidene]-1-cyclohexa-2,4-dienone
CID 1544274
4-Bromo-2-({[4-(4-chlorophenyl)piperazin-1-yl]imino}methyl)phenol
CID 1184900
4-Bromo-2-({[4-(2-chlorobenzyl)piperazin-1-yl]imino}methyl)phenol
CID 2141908

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 135519237) is 4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol is Oc1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is HSUWYXXHZGISPD-CIAFOILYSA-N. The full InChI is InChI=1S/C18H19BrClN3O/c19-16-3-6-18(24)15(11-16)12-21-23-9-7-22(8-10-23)13-14-1-4-17(20)5-2-14/h1-6,11-12,24H,7-10,13H2/b21-12+.
What are the key properties of 4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 408.73 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135519237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).