1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone

C15H20ClNO2 — CID 82052906

IUPAC1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone
SMILESCCCOc1ccc(C(=O)CN2CCCC2)cc1Cl
InChIInChI=1S/C15H20ClNO2/c1-2-9-19-15-6-5-12(10-13(15)16)14(18)11-17-7-3-4-8-17/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyPDSBXAVWAZUFHK-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.41
Rot. Bonds6

About 1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone

1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone (PubChem CID 82052906) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone
PubChem CID82052906
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone
SMILESCCCOc1ccc(C(=O)CN2CCCC2)cc1Cl
InChIInChI=1S/C15H20ClNO2/c1-2-9-19-15-6-5-12(10-13(15)16)14(18)11-17-7-3-4-8-17/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyPDSBXAVWAZUFHK-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(3,4-diethoxyphenyl)-2-piperidin-1-ylethanone
CID 82050354
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
1-(3-chloro-4-propoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052898
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
2-piperazin-1-yl-1-(3-propan-2-yl-4-propoxyphenyl)ethanone
CID 82264037
2-(4-methylpiperidin-1-yl)-1-(3-methyl-4-propoxyphenyl)ethanone
CID 82051417
1-(4-ethoxy-3-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 82054227
1-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanone
CID 43227712
1-(3-chloro-4-ethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)ethanone
CID 82052874
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-piperidin-1-ylethanone
CID 82053366
1-(3-chloro-4-ethoxyphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 175667113

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone (CID 82052906) is 1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone is CCCOc1ccc(C(=O)CN2CCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone?
The InChIKey is PDSBXAVWAZUFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-9-19-15-6-5-12(10-13(15)16)14(18)11-17-7-3-4-8-17/h5-6,10H,2-4,7-9,11H2,1H3.
What are the key properties of 1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone?
1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone has a molecular weight of 281.78 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 82052906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).