2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone

C14H19ClN2O2 — CID 63263451

IUPAC2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNCC1CCN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H19ClN2O2/c1-16-8-11-6-7-17(9-11)14(18)10-19-13-4-2-12(15)3-5-13/h2-5,11,16H,6-10H2,1H3
InChIKeyYVTMBYPEDPFIJJ-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.79
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone (PubChem CID 63263451) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
PubChem CID63263451
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNCC1CCN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H19ClN2O2/c1-16-8-11-6-7-17(9-11)14(18)10-19-13-4-2-12(15)3-5-13/h2-5,11,16H,6-10H2,1H3
InChIKeyYVTMBYPEDPFIJJ-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538326
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124612707
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538325
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119538911
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538465
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
CID 119538496

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone (CID 63263451) is 2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone is CNCC1CCN(C(=O)COc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is YVTMBYPEDPFIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-16-8-11-6-7-17(9-11)14(18)10-19-13-4-2-12(15)3-5-13/h2-5,11,16H,6-10H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 282.77 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 63263451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).