1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone

C10H19BrN2O — CID 64996028

IUPAC1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(C)CBr)CC1
InChIInChI=1S/C10H19BrN2O/c1-9(7-11)8-12-3-5-13(6-4-12)10(2)14/h9H,3-8H2,1-2H3
InChIKeyYQPRJJHOBGPSSY-UHFFFAOYSA-N
MW263.18 g/mol
LogP1.18
Rot. Bonds3

About 1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone

1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone (PubChem CID 64996028) has the molecular formula C10H19BrN2O and a molecular weight of 263.18 g/mol. Its IUPAC name is 1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone
PubChem CID64996028
Molecular FormulaC10H19BrN2O
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(C)CBr)CC1
InChIInChI=1S/C10H19BrN2O/c1-9(7-11)8-12-3-5-13(6-4-12)10(2)14/h9H,3-8H2,1-2H3
InChIKeyYQPRJJHOBGPSSY-UHFFFAOYSA-N
XLogP1.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone
CID 115872589
1-[4-(2-aminopropyl)piperazin-1-yl]ethanone
CID 16787068
1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
CID 112561492
ethane;1-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]ethanone
CID 178104636
1-(3-bromo-2-methylpropyl)piperidine;hydrobromide
CID 139026359
4-(3-bromo-2-methylpropyl)-1,4-thiazinane 1-oxide
CID 64996346
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
CID 81098657
ethane;1-[4-(5-methylhexyl)piperazin-1-yl]ethanone
CID 169214701
3-(4-acetylpiperazin-1-yl)-2-iodopropanethial
CID 54512022
4-acetyl-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963837
4-(aziridin-1-yl)-3-methylbutan-2-one
CID 45085269

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone (CID 64996028) is 1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(CC(C)CBr)CC1.
What is the InChIKey of 1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone?
The InChIKey is YQPRJJHOBGPSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O/c1-9(7-11)8-12-3-5-13(6-4-12)10(2)14/h9H,3-8H2,1-2H3.
What are the key properties of 1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone?
1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone has a molecular weight of 263.18 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 64996028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).