[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone

C15H20BrNO3 — CID 80659839

IUPAC[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2CBr)c(OC)c1
InChIInChI=1S/C15H20BrNO3/c1-19-12-6-7-13(14(9-12)20-2)15(18)17-8-4-3-5-11(17)10-16/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeyTWRVQIRVMWQAFM-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.09
Rot. Bonds4

About [2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone

[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 80659839) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID80659839
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2CBr)c(OC)c1
InChIInChI=1S/C15H20BrNO3/c1-19-12-6-7-13(14(9-12)20-2)15(18)17-8-4-3-5-11(17)10-16/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeyTWRVQIRVMWQAFM-UHFFFAOYSA-N
XLogP3.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80659468
[2-(bromomethyl)piperidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 80659061
(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639440
[2-(aminomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 119467572
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 80678328
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254793
(2,4-dimethoxyphenyl)-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254792
[2-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784759
[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 80666287
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone (CID 80659839) is [2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCCCC2CBr)c(OC)c1.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is TWRVQIRVMWQAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-19-12-6-7-13(14(9-12)20-2)15(18)17-8-4-3-5-11(17)10-16/h6-7,9,11H,3-5,8,10H2,1-2H3.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 342.23 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 80659839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).