1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone

C14H18BrNO3 — CID 103524247

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone
SMILESCOc1ccc(C(=O)CC2CCCN2)c(OC)c1Br
InChIInChI=1S/C14H18BrNO3/c1-18-12-6-5-10(14(19-2)13(12)15)11(17)8-9-4-3-7-16-9/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyDQFHCEAFKLIPIK-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.79
Rot. Bonds5

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone

1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone (PubChem CID 103524247) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone
PubChem CID103524247
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone
SMILESCOc1ccc(C(=O)CC2CCCN2)c(OC)c1Br
InChIInChI=1S/C14H18BrNO3/c1-18-12-6-5-10(14(19-2)13(12)15)11(17)8-9-4-3-7-16-9/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyDQFHCEAFKLIPIK-UHFFFAOYSA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethanone
CID 103523120
2-(azepan-2-yl)-1-(2-methoxyphenyl)ethanone
CID 79536019
1-(3-bromo-2,4-dimethoxyphenyl)-3-piperidin-4-ylpropan-1-one
CID 103524254
1-(3-ethyl-4-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116916982
1-(4-chloro-3-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116560958
2-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84812952
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
(3-bromo-2,4-dimethoxyphenyl)-thiomorpholin-3-ylmethanone
CID 103524357
5-bromo-2,3-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 14665499
N-[(2,3-dimethoxyphenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119708902
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone
CID 103523048

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone (CID 103524247) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone is COc1ccc(C(=O)CC2CCCN2)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone?
The InChIKey is DQFHCEAFKLIPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-12-6-5-10(14(19-2)13(12)15)11(17)8-9-4-3-7-16-9/h5-6,9,16H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone?
1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone has a molecular weight of 328.21 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 103524247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).