[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone

C16H22BrNO2 — CID 80665458

IUPAC[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCCCC1CCBr
InChIInChI=1S/C16H22BrNO2/c1-2-20-15-9-4-3-8-14(15)16(19)18-12-6-5-7-13(18)10-11-17/h3-4,8-9,13H,2,5-7,10-12H2,1H3
InChIKeyCJKLBOOBTUOIJQ-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.87
Rot. Bonds5

About [2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone

[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone (PubChem CID 80665458) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is [2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
PubChem CID80665458
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1CCCCC1CCBr
InChIInChI=1S/C16H22BrNO2/c1-2-20-15-9-4-3-8-14(15)16(19)18-12-6-5-7-13(18)10-11-17/h3-4,8-9,13H,2,5-7,10-12H2,1H3
InChIKeyCJKLBOOBTUOIJQ-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.87
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-(3-bromopropyl)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80675629
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
(2-ethoxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249422
(2-ethoxyphenyl)-[(2S)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 95111716
1-[2-[(2R)-1-(2-ethoxybenzoyl)piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 96574158
[2-(2-aminoethyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 63755191
[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 80666287
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
(2-hydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83056508
(2-ethoxyphenyl)-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone
CID 95304741
[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80665148
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
The IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone (CID 80665458) is [2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone.
What is the SMILES notation for [2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
The canonical SMILES for [2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone is CCOc1ccccc1C(=O)N1CCCCC1CCBr.
What is the InChIKey of [2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
The InChIKey is CJKLBOOBTUOIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-20-15-9-4-3-8-14(15)16(19)18-12-6-5-7-13(18)10-11-17/h3-4,8-9,13H,2,5-7,10-12H2,1H3.
What are the key properties of [2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone?
[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone has a molecular weight of 340.26 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone is sourced from PubChem (CID 80665458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).