1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone

C14H19BrN2O2 — CID 80659936

IUPAC1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(CCBr)CC1
InChIInChI=1S/C14H19BrN2O2/c15-6-7-16-8-10-17(11-9-16)14(18)12-19-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyKNXLEPHNVKIKAF-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.60
Rot. Bonds5

About 1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone

1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone (PubChem CID 80659936) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
PubChem CID80659936
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(CCBr)CC1
InChIInChI=1S/C14H19BrN2O2/c15-6-7-16-8-10-17(11-9-16)14(18)12-19-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyKNXLEPHNVKIKAF-UHFFFAOYSA-N
XLogP1.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(3-methylbutyl)piperazin-1-yl]-2-phenoxyethanone
CID 47043100
2-phenoxy-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 59382114
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 1126121
1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 46998642
2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide
CID 63336504
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]-2-phenoxyethanone
CID 110602312
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
1-(2-bromoethyl)-4-(2-phenoxyethyl)piperazine
CID 80674242
2-phenoxy-1-[4-[2-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]ethanone
CID 91838919
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone (CID 80659936) is 1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(CCBr)CC1.
What is the InChIKey of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is KNXLEPHNVKIKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-6-7-16-8-10-17(11-9-16)14(18)12-19-13-4-2-1-3-5-13/h1-5H,6-12H2.
What are the key properties of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone?
1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 327.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 80659936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).