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

C13H18ClN3O — CID 135659262

IUPAC4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol
SMILESOc1ccc(Cl)cc1/C=N/CCN1CCNCC1
InChIInChI=1S/C13H18ClN3O/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+
InChIKeyOQIMJYHWVAVJRQ-MHWRWJLKSA-N
MW267.76 g/mol
LogP1.37
Rot. Bonds4

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

4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol (PubChem CID 135659262) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol
PubChem CID135659262
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol
SMILESOc1ccc(Cl)cc1/C=N/CCN1CCNCC1
InChIInChI=1S/C13H18ClN3O/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+
InChIKeyOQIMJYHWVAVJRQ-MHWRWJLKSA-N
XLogP1.37
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The IUPAC name of 4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol (CID 135659262) is 4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol.
What is the SMILES notation for 4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The canonical SMILES for 4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol is Oc1ccc(Cl)cc1/C=N/CCN1CCNCC1.
What is the InChIKey of 4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
The InChIKey is OQIMJYHWVAVJRQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H18ClN3O/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-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol?
4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol has a molecular weight of 267.76 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-piperazin-1-ylethyliminomethyl)phenol is sourced from PubChem (CID 135659262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).