1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone

C15H21BrN2O2 — CID 63165013

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C(=O)CN2CCC(N(C)C)C2)cc1Br
InChIInChI=1S/C15H21BrN2O2/c1-17(2)12-6-7-18(9-12)10-14(19)11-4-5-15(20-3)13(16)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyWJWQCYXYULITQE-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.28
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone (PubChem CID 63165013) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
PubChem CID63165013
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C(=O)CN2CCC(N(C)C)C2)cc1Br
InChIInChI=1S/C15H21BrN2O2/c1-17(2)12-6-7-18(9-12)10-14(19)11-4-5-15(20-3)13(16)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyWJWQCYXYULITQE-UHFFFAOYSA-N
XLogP2.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60680649
1-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]piperidin-4-one
CID 62050465
1-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43796996
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
1-(3-bromo-4-methoxyphenyl)-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 60681492
1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634797
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764057
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
2-methoxy-5-[2-(4-methylpiperidin-1-yl)acetyl]benzoic acid
CID 82052341
1-(3-bromo-4-methoxyphenyl)-2-(2-ethylazepan-1-yl)ethanone
CID 104690667
1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635406

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone (CID 63165013) is 1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone is COc1ccc(C(=O)CN2CCC(N(C)C)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is WJWQCYXYULITQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-17(2)12-6-7-18(9-12)10-14(19)11-4-5-15(20-3)13(16)8-11/h4-5,8,12H,6-7,9-10H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 341.25 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 63165013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).