2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone

C15H21ClN2O2 — CID 114319012

IUPAC2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCCNCc1c(Cl)cccc1OCC(=O)N1CCCC1
InChIInChI=1S/C15H21ClN2O2/c1-2-17-10-12-13(16)6-5-7-14(12)20-11-15(19)18-8-3-4-9-18/h5-7,17H,2-4,8-11H2,1H3
InChIKeyJIRSULBNIHJIQP-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.45
Rot. Bonds6

About 2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone

2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 114319012) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID114319012
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCCNCc1c(Cl)cccc1OCC(=O)N1CCCC1
InChIInChI=1S/C15H21ClN2O2/c1-2-17-10-12-13(16)6-5-7-14(12)20-11-15(19)18-8-3-4-9-18/h5-7,17H,2-4,8-11H2,1H3
InChIKeyJIRSULBNIHJIQP-UHFFFAOYSA-N
XLogP2.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-2-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 114318726
N-[[2-chloro-6-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 114319127
N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 114319064
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
N-[[2-chloro-6-(methoxymethoxy)phenyl]methyl]ethanamine
CID 114318997
2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 115953102
3-[3-chloro-2-(ethylaminomethyl)phenoxy]-N,N-dimethylpropanamide
CID 114318944
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345
2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119418195
2-[2-(ethylaminomethyl)-6-fluorophenoxy]-1-piperidin-1-ylethanone
CID 115953353
N-[[2-chloro-6-(2-chlorophenoxy)phenyl]methyl]ethanamine
CID 43282972
2-[(2-chloro-6-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112690862

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone (CID 114319012) is 2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone is CCNCc1c(Cl)cccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is JIRSULBNIHJIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-2-17-10-12-13(16)6-5-7-14(12)20-11-15(19)18-8-3-4-9-18/h5-7,17H,2-4,8-11H2,1H3.
What are the key properties of 2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone?
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 296.80 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 114319012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).