1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone

C11H20BrNO2 — CID 80669330

IUPAC1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C11H20BrNO2/c1-2-15-9-11(14)13-7-3-4-10(8-13)5-6-12/h10H,2-9H2,1H3
InChIKeyKQNYRLGWIIXRTI-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.05
Rot. Bonds5

About 1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone

1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone (PubChem CID 80669330) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone
PubChem CID80669330
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C11H20BrNO2/c1-2-15-9-11(14)13-7-3-4-10(8-13)5-6-12/h10H,2-9H2,1H3
InChIKeyKQNYRLGWIIXRTI-UHFFFAOYSA-N
XLogP2.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.05
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

2-ethoxy-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372171
1-[3-(2-chloroethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63396138
N-[[1-(2-ethoxyacetyl)piperidin-3-yl]methyl]methanesulfonamide
CID 60776412
1-[3-(2-bromoethyl)piperidin-1-yl]decan-1-one
CID 80669729
2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 71915017
3-bromo-1-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107216510
1-(3-aminopiperidin-1-yl)-2-propoxyethanone;hydrochloride
CID 119378739
3-chloro-1-[(3R)-3-(ethoxymethyl)piperidin-1-yl]propan-1-one
CID 129497255
1-[(3R)-3-ethylpiperidin-1-yl]-2-methoxyethanone
CID 155354237
2-ethoxy-1-(4-methylazepan-1-yl)ethanone
CID 62046305
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-ethoxyethanone
CID 95358475
1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 80669972

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone (CID 80669330) is 1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone?
The InChIKey is KQNYRLGWIIXRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-2-15-9-11(14)13-7-3-4-10(8-13)5-6-12/h10H,2-9H2,1H3.
What are the key properties of 1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone?
1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone has a molecular weight of 278.19 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 80669330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).