[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone

C15H19BrClNO2 — CID 106863993

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(OCCBr)CC2)c(Cl)c1
InChIInChI=1S/C15H19BrClNO2/c1-11-2-3-13(14(17)10-11)15(19)18-7-4-12(5-8-18)20-9-6-16/h2-3,10,12H,4-9H2,1H3
InChIKeyBNVAWSTZZCBSSG-UHFFFAOYSA-N
MW360.68 g/mol
LogP3.66
Rot. Bonds4

About [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone

[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone (PubChem CID 106863993) has the molecular formula C15H19BrClNO2 and a molecular weight of 360.68 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
PubChem CID106863993
Molecular FormulaC15H19BrClNO2
Molecular Weight360.68 g/mol
Exact Mass359.03
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(OCCBr)CC2)c(Cl)c1
InChIInChI=1S/C15H19BrClNO2/c1-11-2-3-13(14(17)10-11)15(19)18-7-4-12(5-8-18)20-9-6-16/h2-3,10,12H,4-9H2,1H3
InChIKeyBNVAWSTZZCBSSG-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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-(2-chloroethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863992
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503185
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 82687777
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 82701691
[4-(2-bromoethoxy)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 82702067
[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 82700857
(2-bromo-5-methylphenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82695761
1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
CID 106861309
[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732684
[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 82701331
(2-hydrazinyl-4-methylphenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82684955

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone (CID 106863993) is [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(OCCBr)CC2)c(Cl)c1.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone?
The InChIKey is BNVAWSTZZCBSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2/c1-11-2-3-13(14(17)10-11)15(19)18-7-4-12(5-8-18)20-9-6-16/h2-3,10,12H,4-9H2,1H3.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone?
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone has a molecular weight of 360.68 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone is sourced from PubChem (CID 106863993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).