1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one

C14H27BrN2O — CID 82987942

IUPAC1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C14H27BrN2O/c1-3-5-13(6-4-2)14(18)17-11-9-16(8-7-15)10-12-17/h13H,3-12H2,1-2H3
InChIKeyCZHYTSACEBRPIH-UHFFFAOYSA-N
MW319.29 g/mol
LogP2.74
Rot. Bonds7

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

1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one (PubChem CID 82987942) has the molecular formula C14H27BrN2O and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one
PubChem CID82987942
Molecular FormulaC14H27BrN2O
Molecular Weight319.29 g/mol
Exact Mass318.13
IUPAC Name1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCN(CCBr)CC1
InChIInChI=1S/C14H27BrN2O/c1-3-5-13(6-4-2)14(18)17-11-9-16(8-7-15)10-12-17/h13H,3-12H2,1-2H3
InChIKeyCZHYTSACEBRPIH-UHFFFAOYSA-N
XLogP2.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.74
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-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 80665419
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279
2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide
CID 82984936
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-2-propylpentan-1-one
CID 82984066
1-(4-butylpiperazin-1-yl)-2-ethylbutan-1-one
CID 113072769
1-(azetidin-1-yl)-2-ethylpentan-1-one
CID 146417085
1-(4-propan-2-ylpiperazin-1-yl)-2-propylhexan-1-one
CID 166996653
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methylpentan-1-one
CID 63395391
2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 62968051
(2R)-2-amino-1-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-one
CID 93375585
1-morpholin-4-yl-2-propylhexan-1-one
CID 146231854
1-[4-(3-aminopropyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 28705883

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one (CID 82987942) is 1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCN(CCBr)CC1.
What is the InChIKey of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one?
The InChIKey is CZHYTSACEBRPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrN2O/c1-3-5-13(6-4-2)14(18)17-11-9-16(8-7-15)10-12-17/h13H,3-12H2,1-2H3.
What are the key properties of 1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one?
1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one has a molecular weight of 319.29 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one is sourced from PubChem (CID 82987942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).