2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one

C15H21BrN2O2 — CID 107724467

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCc1cc(OC(C)C(=O)N2CCNCC2)cc(C)c1Br
InChIInChI=1S/C15H21BrN2O2/c1-10-8-13(9-11(2)14(10)16)20-12(3)15(19)18-6-4-17-5-7-18/h8-9,12,17H,4-7H2,1-3H3
InChIKeyYIHFRMBYRHMXMY-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.27
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one

2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one (PubChem CID 107724467) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
PubChem CID107724467
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCc1cc(OC(C)C(=O)N2CCNCC2)cc(C)c1Br
InChIInChI=1S/C15H21BrN2O2/c1-10-8-13(9-11(2)14(10)16)20-12(3)15(19)18-6-4-17-5-7-18/h8-9,12,17H,4-7H2,1-3H3
InChIKeyYIHFRMBYRHMXMY-UHFFFAOYSA-N
XLogP2.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one
CID 107723487
2-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24695297
2-(3-bromo-4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 83235034
2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
CID 119418410
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 79406187
2-(3-chloro-4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 63879337
2-(4-bromo-3-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 83133278
2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 2969657
1-(1,4-diazepan-1-yl)-2-phenoxypropan-1-one;hydrochloride
CID 119418324
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 115402268
2-[4-(2-hydroxyethyl)phenoxy]-1-piperazin-1-ylpropan-1-one
CID 107708897
2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 61032443

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one (CID 107724467) is 2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one is Cc1cc(OC(C)C(=O)N2CCNCC2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one?
The InChIKey is YIHFRMBYRHMXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10-8-13(9-11(2)14(10)16)20-12(3)15(19)18-6-4-17-5-7-18/h8-9,12,17H,4-7H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one?
2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one has a molecular weight of 341.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 107724467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).