1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone

C15H20BrNO2 — CID 83988773

IUPAC1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone
SMILESCCCOc1ccc(Br)c(C(=O)CN2CCCC2)c1
InChIInChI=1S/C15H20BrNO2/c1-2-9-19-12-5-6-14(16)13(10-12)15(18)11-17-7-3-4-8-17/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyLJHCGXOPFYFPHR-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.52
Rot. Bonds6

About 1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone

1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone (PubChem CID 83988773) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone
PubChem CID83988773
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone
SMILESCCCOc1ccc(Br)c(C(=O)CN2CCCC2)c1
InChIInChI=1S/C15H20BrNO2/c1-2-9-19-12-5-6-14(16)13(10-12)15(18)11-17-7-3-4-8-17/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyLJHCGXOPFYFPHR-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-bromo-5-(2-methylpropoxy)phenyl]-2-pyrrolidin-1-ylethanone
CID 83988808
1-(2-methyl-4-propoxyphenyl)-2-piperazin-1-ylethanone
CID 82264526
1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone
CID 83988263
1-(2-methyl-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 566846
1-(4-butoxy-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 165354806
2-amino-5-propoxybenzoic acid
CID 12719187
1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82051150
1-(5-bromo-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051148
1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82052906
2-methoxy-5-propoxybenzoic acid
CID 82265622
2-bromo-5-hexoxybenzoyl chloride
CID 142644449
1-(4,5-dimethyl-2-propoxyphenyl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 93193762

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone (CID 83988773) is 1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone is CCCOc1ccc(Br)c(C(=O)CN2CCCC2)c1.
What is the InChIKey of 1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone?
The InChIKey is LJHCGXOPFYFPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-2-9-19-12-5-6-14(16)13(10-12)15(18)11-17-7-3-4-8-17/h5-6,10H,2-4,7-9,11H2,1H3.
What are the key properties of 1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone?
1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone has a molecular weight of 326.23 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-propoxyphenyl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 83988773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).