2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone

C14H20BrN3O2 — CID 79844920

IUPAC2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(Br)cc(N)c1OCC(=O)N1CCN(C)CC1
InChIInChI=1S/C14H20BrN3O2/c1-10-7-11(15)8-12(16)14(10)20-9-13(19)18-5-3-17(2)4-6-18/h7-8H,3-6,9,16H2,1-2H3
InChIKeyFCQLLIRTWWCQBJ-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.49
Rot. Bonds3

About 2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone

2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 79844920) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID79844920
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(Br)cc(N)c1OCC(=O)N1CCN(C)CC1
InChIInChI=1S/C14H20BrN3O2/c1-10-7-11(15)8-12(16)14(10)20-9-13(19)18-5-3-17(2)4-6-18/h7-8H,3-6,9,16H2,1-2H3
InChIKeyFCQLLIRTWWCQBJ-UHFFFAOYSA-N
XLogP1.49
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 43169638
2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1-piperidin-1-ylethanone
CID 115962201
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 112620584
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 82915970
5-bromo-3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 115961858
2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 81331611
2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 104831403
2-(2-amino-4-bromo-6-methylphenoxy)-N-ethyl-N-methylacetamide
CID 79843874
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263907
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 65456589

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone (CID 79844920) is 2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(Br)cc(N)c1OCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FCQLLIRTWWCQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-10-7-11(15)8-12(16)14(10)20-9-13(19)18-5-3-17(2)4-6-18/h7-8H,3-6,9,16H2,1-2H3.
What are the key properties of 2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 342.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 79844920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).