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

C19H22BrN3O — CID 135501759

IUPAC4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C19H22BrN3O/c1-15-2-4-16(5-3-15)14-22-8-10-23(11-9-22)21-13-17-12-18(20)6-7-19(17)24/h2-7,12-13,24H,8-11,14H2,1H3/b21-13+
InChIKeyFALYANJBKWCKGZ-FYJGNVAPSA-N
MW388.31 g/mol
LogP3.61
Rot. Bonds4

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

4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 135501759) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID135501759
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3O)CC2)cc1
InChIInChI=1S/C19H22BrN3O/c1-15-2-4-16(5-3-15)14-22-8-10-23(11-9-22)21-13-17-12-18(20)6-7-19(17)24/h2-7,12-13,24H,8-11,14H2,1H3/b21-13+
InChIKeyFALYANJBKWCKGZ-FYJGNVAPSA-N
XLogP3.61
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.61
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 4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 135501759) is 4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3O)CC2)cc1.
What is the InChIKey of 4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is FALYANJBKWCKGZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H22BrN3O/c1-15-2-4-16(5-3-15)14-22-8-10-23(11-9-22)21-13-17-12-18(20)6-7-19(17)24/h2-7,12-13,24H,8-11,14H2,1H3/b21-13+.
What are the key properties of 4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
4-bromo-2-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 388.31 g/mol, XLogP of 3.61, 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-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135501759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).