1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one

C15H20BrNO2 — CID 79547047

IUPAC1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1CCOc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-12(18)10-14-5-3-7-17(14)8-9-19-15-6-2-4-13(16)11-15/h2,4,6,11,14H,3,5,7-10H2,1H3
InChIKeyXDNQFWPCUOQZRV-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.27
Rot. Bonds6

About 1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one

1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one (PubChem CID 79547047) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one
PubChem CID79547047
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1CCOc1cccc(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-12(18)10-14-5-3-7-17(14)8-9-19-15-6-2-4-13(16)11-15/h2,4,6,11,14H,3,5,7-10H2,1H3
InChIKeyXDNQFWPCUOQZRV-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
CID 64561789
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
methyl 2-[1-[2-(4-bromophenoxy)ethyl]piperidin-2-yl]acetate
CID 61360606
[1-[2-(3-bromophenoxy)ethyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963795
N-(3-bromophenyl)-2-[2-(2-oxopropyl)piperidin-1-yl]acetamide
CID 79536734
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
3-(3-bromophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468269
1-[1-(2-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546481

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one (CID 79547047) is 1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1CCOc1cccc(Br)c1.
What is the InChIKey of 1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one?
The InChIKey is XDNQFWPCUOQZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-12(18)10-14-5-3-7-17(14)8-9-19-15-6-2-4-13(16)11-15/h2,4,6,11,14H,3,5,7-10H2,1H3.
What are the key properties of 1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one?
1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one has a molecular weight of 326.23 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-bromophenoxy)ethyl]pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79547047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).