2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol

C18H20BrN3O — CID 135936131

IUPAC2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N\N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20BrN3O/c19-17-6-7-18(23)16(12-17)13-20-22-10-8-21(9-11-22)14-15-4-2-1-3-5-15/h1-7,12-13,23H,8-11,14H2/b20-13-
InChIKeyAOWZKTAGLHAXBR-MOSHPQCFSA-N
MW374.28 g/mol
LogP3.31
Rot. Bonds4

About 2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol

2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol (PubChem CID 135936131) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol.

Molecular Properties

Compound Name2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol
PubChem CID135936131
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC Name2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N\N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H20BrN3O/c19-17-6-7-18(23)16(12-17)13-20-22-10-8-21(9-11-22)14-15-4-2-1-3-5-15/h1-7,12-13,23H,8-11,14H2/b20-13-
InChIKeyAOWZKTAGLHAXBR-MOSHPQCFSA-N
XLogP3.31
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.31
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

4-bromo-2-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 2141908
4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 136766508
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-bromophenyl)methanimine
CID 5343052
2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 873932
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)methanimine
CID 5342676
1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 1361858
2-(4-benzylpiperazin-1-yl)-5-bromophenol
CID 46737219
4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol
CID 135895133
2-[(E)-[4-[(Z)-(2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 136766507
(E)-N-(4-benzylpiperazin-1-yl)-1-(2,4-dimethoxyphenyl)methanimine
CID 6887175
N-(4-benzylpiperazin-1-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 869954
N-(4-benzylpiperazin-1-yl)-1-(4-methylphenyl)methanimine
CID 726928

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol?
The IUPAC name of 2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol (CID 135936131) is 2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol.
What is the SMILES notation for 2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol?
The canonical SMILES for 2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol is Oc1ccc(Br)cc1/C=N\N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol?
The InChIKey is AOWZKTAGLHAXBR-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H20BrN3O/c19-17-6-7-18(23)16(12-17)13-20-22-10-8-21(9-11-22)14-15-4-2-1-3-5-15/h1-7,12-13,23H,8-11,14H2/b20-13-.
What are the key properties of 2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol?
2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol has a molecular weight of 374.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol is sourced from PubChem (CID 135936131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).