4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol

C13H18BrN3O — CID 135734228

IUPAC4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol
SMILESOc1ccc(Br)cc1/C=N/CCN1CCNCC1
InChIInChI=1S/C13H18BrN3O/c14-12-1-2-13(18)11(9-12)10-16-5-8-17-6-3-15-4-7-17/h1-2,9-10,15,18H,3-8H2/b16-10+
InChIKeyCRQODJRLGCKDJV-MHWRWJLKSA-N
MW312.21 g/mol
LogP1.48
Rot. Bonds4

About 4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol

4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol (PubChem CID 135734228) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol
PubChem CID135734228
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol
SMILESOc1ccc(Br)cc1/C=N/CCN1CCNCC1
InChIInChI=1S/C13H18BrN3O/c14-12-1-2-13(18)11(9-12)10-16-5-8-17-6-3-15-4-7-17/h1-2,9-10,15,18H,3-8H2/b16-10+
InChIKeyCRQODJRLGCKDJV-MHWRWJLKSA-N
XLogP1.48
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol
CID 135659262
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
bis(2-[2-(aziridin-1-yl)ethyliminomethyl]phenol);cobalt(2+)
CID 3937622
1-(4-chlorophenyl)-N-(2-piperazin-1-ylethyl)methanimine
CID 134097917
4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 136766508
5-bromo-2-[2-[(4-bromo-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 3089504
2-[2-(3,25-dioxa-11,14,17,31-tetrazatetracyclo[25.3.1.04,9.019,24]hentriaconta-1(31),4,6,8,19,21,23,27,29-nonaen-14-yl)ethyliminomethyl]phenol
CID 136771419
nickel(2+);2-(2-piperazin-1-ylethyliminomethyl)phenolate;tetraphenylboranuide
CID 139130919
1-[2-(3-bromophenyl)ethyl]piperazine
CID 53407154
4-bromo-2-[2-(2-fluorophenyl)ethyliminomethyl]phenol
CID 135758638
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 136688596
2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol
CID 135936131

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The IUPAC name of 4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol (CID 135734228) is 4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol.
What is the SMILES notation for 4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The canonical SMILES for 4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol is Oc1ccc(Br)cc1/C=N/CCN1CCNCC1.
What is the InChIKey of 4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The InChIKey is CRQODJRLGCKDJV-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-12-1-2-13(18)11(9-12)10-16-5-8-17-6-3-15-4-7-17/h1-2,9-10,15,18H,3-8H2/b16-10+.
What are the key properties of 4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol?
4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol has a molecular weight of 312.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-piperazin-1-ylethyliminomethyl)phenol is sourced from PubChem (CID 135734228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).