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

C18H19BrClN3O — CID 2141908

IUPAC4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1C=NN1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H19BrClN3O/c19-16-5-6-18(24)15(11-16)12-21-23-9-7-22(8-10-23)13-14-3-1-2-4-17(14)20/h1-6,11-12,24H,7-10,13H2
InChIKeyDBESJYCBRRQKGA-UHFFFAOYSA-N
MW408.73 g/mol
LogP3.96
Rot. Bonds4

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

4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 2141908) has the molecular formula C18H19BrClN3O and a molecular weight of 408.73 g/mol. Its IUPAC name is 4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID2141908
Molecular FormulaC18H19BrClN3O
Molecular Weight408.73 g/mol
Exact Mass407.04
IUPAC Name4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESOc1ccc(Br)cc1C=NN1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H19BrClN3O/c19-16-5-6-18(24)15(11-16)12-21-23-9-7-22(8-10-23)13-14-3-1-2-4-17(14)20/h1-6,11-12,24H,7-10,13H2
InChIKeyDBESJYCBRRQKGA-UHFFFAOYSA-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-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol
CID 135936131
4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 136766508
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methyl]-1,2,4-triazole-3-thione
CID 2323817
(E)-1-(5-bromothiophen-2-yl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 6886569
4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol
CID 1184891
2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-6-ethoxyphenol
CID 135948689
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-pyridin-4-ylmethanimine chloride
CID 53347686
1-(3-bromo-4-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 1125280
2-[2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenoxy]acetic acid
CID 1351372
(E)-1-(4-tert-butylphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 5342732
(E)-1-(2-chloro-6-fluorophenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine;hydrochloride
CID 45045654
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 5405984

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 2141908) is 4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol is Oc1ccc(Br)cc1C=NN1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is DBESJYCBRRQKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O/c19-16-5-6-18(24)15(11-16)12-21-23-9-7-22(8-10-23)13-14-3-1-2-4-17(14)20/h1-6,11-12,24H,7-10,13H2.
What are the key properties of 4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
4-bromo-2-[[4-[(2-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-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 2141908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).