2-bromo-1-(3-methoxyphenyl)piperazine

C11H15BrN2O — CID 139991788

IUPAC2-bromo-1-(3-methoxyphenyl)piperazine
SMILESCOc1cccc(N2CCNCC2Br)c1
InChIInChI=1S/C11H15BrN2O/c1-15-10-4-2-3-9(7-10)14-6-5-13-8-11(14)12/h2-4,7,11,13H,5-6,8H2,1H3
InChIKeyHHKSZYQSUFZPAC-UHFFFAOYSA-N
MW271.16 g/mol
LogP1.83
Rot. Bonds2

About 2-bromo-1-(3-methoxyphenyl)piperazine

2-bromo-1-(3-methoxyphenyl)piperazine (PubChem CID 139991788) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 2-bromo-1-(3-methoxyphenyl)piperazine.

Molecular Properties

Compound Name2-bromo-1-(3-methoxyphenyl)piperazine
PubChem CID139991788
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name2-bromo-1-(3-methoxyphenyl)piperazine
SMILESCOc1cccc(N2CCNCC2Br)c1
InChIInChI=1S/C11H15BrN2O/c1-15-10-4-2-3-9(7-10)14-6-5-13-8-11(14)12/h2-4,7,11,13H,5-6,8H2,1H3
InChIKeyHHKSZYQSUFZPAC-UHFFFAOYSA-N
XLogP1.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-methoxyphenyl)piperazine?
The IUPAC name of 2-bromo-1-(3-methoxyphenyl)piperazine (CID 139991788) is 2-bromo-1-(3-methoxyphenyl)piperazine.
What is the SMILES notation for 2-bromo-1-(3-methoxyphenyl)piperazine?
The canonical SMILES for 2-bromo-1-(3-methoxyphenyl)piperazine is COc1cccc(N2CCNCC2Br)c1.
What is the InChIKey of 2-bromo-1-(3-methoxyphenyl)piperazine?
The InChIKey is HHKSZYQSUFZPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c1-15-10-4-2-3-9(7-10)14-6-5-13-8-11(14)12/h2-4,7,11,13H,5-6,8H2,1H3.
What are the key properties of 2-bromo-1-(3-methoxyphenyl)piperazine?
2-bromo-1-(3-methoxyphenyl)piperazine has a molecular weight of 271.16 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-methoxyphenyl)piperazine is sourced from PubChem (CID 139991788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).