[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone

C15H19BrClNO2 — CID 80666287

IUPAC[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
SMILESCOc1cc(Cl)ccc1C(=O)N1CCCCC1CCBr
InChIInChI=1S/C15H19BrClNO2/c1-20-14-10-11(17)5-6-13(14)15(19)18-9-3-2-4-12(18)7-8-16/h5-6,10,12H,2-4,7-9H2,1H3
InChIKeyGHXILBWPAMIBCV-UHFFFAOYSA-N
MW360.68 g/mol
LogP4.13
Rot. Bonds4

About [2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone

[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone (PubChem CID 80666287) has the molecular formula C15H19BrClNO2 and a molecular weight of 360.68 g/mol. Its IUPAC name is [2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
PubChem CID80666287
Molecular FormulaC15H19BrClNO2
Molecular Weight360.68 g/mol
Exact Mass359.03
IUPAC Name[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
SMILESCOc1cc(Cl)ccc1C(=O)N1CCCCC1CCBr
InChIInChI=1S/C15H19BrClNO2/c1-20-14-10-11(17)5-6-13(14)15(19)18-9-3-2-4-12(18)7-8-16/h5-6,10,12H,2-4,7-9H2,1H3
InChIKeyGHXILBWPAMIBCV-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.68
LogP ≤ 54.13
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

(4-chloro-2-methoxyphenyl)-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 70752772
[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80665142
(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639440
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
[4-[[1-(4-chloro-2-methoxybenzoyl)pyrrolidin-2-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 163339902
(2-methoxy-4-methylphenyl)-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 96574706
[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80665458
[2-(2-aminoethyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 63755191
[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
CID 106689928
(4-chloro-2-methoxyphenyl)-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methanone
CID 131921576
[2-(aminomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 119467572
(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
The IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone (CID 80666287) is [2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone.
What is the SMILES notation for [2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
The canonical SMILES for [2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone is COc1cc(Cl)ccc1C(=O)N1CCCCC1CCBr.
What is the InChIKey of [2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
The InChIKey is GHXILBWPAMIBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2/c1-20-14-10-11(17)5-6-13(14)15(19)18-9-3-2-4-12(18)7-8-16/h5-6,10,12H,2-4,7-9H2,1H3.
What are the key properties of [2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone has a molecular weight of 360.68 g/mol, XLogP of 4.13, 4 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]-(4-chloro-2-methoxyphenyl)methanone is sourced from PubChem (CID 80666287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).