4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol

C12H16BrN3O — CID 135676159

IUPAC4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
SMILESCN1CCN(/N=C/c2cc(Br)ccc2O)CC1
InChIInChI=1S/C12H16BrN3O/c1-15-4-6-16(7-5-15)14-9-10-8-11(13)2-3-12(10)17/h2-3,8-9,17H,4-7H2,1H3/b14-9+
InChIKeyICFKZPVDDSGUGQ-NTEUORMPSA-N
MW298.18 g/mol
LogP1.74
Rot. Bonds2

About 4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol

4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol (PubChem CID 135676159) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
PubChem CID135676159
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
SMILESCN1CCN(/N=C/c2cc(Br)ccc2O)CC1
InChIInChI=1S/C12H16BrN3O/c1-15-4-6-16(7-5-15)14-9-10-8-11(13)2-3-12(10)17/h2-3,8-9,17H,4-7H2,1H3/b14-9+
InChIKeyICFKZPVDDSGUGQ-NTEUORMPSA-N
XLogP1.74
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.74
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-methylpiperazin-1-yl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol (CID 135676159) is 4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol is CN1CCN(/N=C/c2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
The InChIKey is ICFKZPVDDSGUGQ-NTEUORMPSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-15-4-6-16(7-5-15)14-9-10-8-11(13)2-3-12(10)17/h2-3,8-9,17H,4-7H2,1H3/b14-9+.
What are the key properties of 4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol?
4-bromo-2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol has a molecular weight of 298.18 g/mol, XLogP of 1.74, 2 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-methylpiperazin-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135676159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).