2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol

C19H21Br2N3O — CID 135498007

IUPAC2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)cc1
InChIInChI=1S/C19H21Br2N3O/c1-14-2-4-15(5-3-14)13-23-6-8-24(9-7-23)22-12-16-10-17(20)11-18(21)19(16)25/h2-5,10-12,25H,6-9,13H2,1H3/b22-12+
InChIKeyITDHDJYCNGMZGP-WSDLNYQXSA-N
MW467.21 g/mol
LogP4.38
Rot. Bonds4

About 2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol

2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 135498007) has the molecular formula C19H21Br2N3O and a molecular weight of 467.21 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID135498007
Molecular FormulaC19H21Br2N3O
Molecular Weight467.21 g/mol
Exact Mass465.01
IUPAC Name2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)cc1
InChIInChI=1S/C19H21Br2N3O/c1-14-2-4-15(5-3-14)13-23-6-8-24(9-7-23)22-12-16-10-17(20)11-18(21)19(16)25/h2-5,10-12,25H,6-9,13H2,1H3/b22-12+
InChIKeyITDHDJYCNGMZGP-WSDLNYQXSA-N
XLogP4.38
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.21
LogP ≤ 54.38
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 2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 135498007) is 2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is Cc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)cc1.
What is the InChIKey of 2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is ITDHDJYCNGMZGP-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H21Br2N3O/c1-14-2-4-15(5-3-14)13-23-6-8-24(9-7-23)22-12-16-10-17(20)11-18(21)19(16)25/h2-5,10-12,25H,6-9,13H2,1H3/b22-12+.
What are the key properties of 2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 467.21 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135498007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).