3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one

C14H19ClN2O3 — CID 104666868

IUPAC3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one
SMILESCOc1cc(Cl)cc(CCN)c1OC1CCN(C)C1=O
InChIInChI=1S/C14H19ClN2O3/c1-17-6-4-11(14(17)18)20-13-9(3-5-16)7-10(15)8-12(13)19-2/h7-8,11H,3-6,16H2,1-2H3
InChIKeyAFPSMGTVOWIYLZ-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.46
Rot. Bonds5

About 3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one

3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one (PubChem CID 104666868) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one
PubChem CID104666868
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one
SMILESCOc1cc(Cl)cc(CCN)c1OC1CCN(C)C1=O
InChIInChI=1S/C14H19ClN2O3/c1-17-6-4-11(14(17)18)20-13-9(3-5-16)7-10(15)8-12(13)19-2/h7-8,11H,3-6,16H2,1-2H3
InChIKeyAFPSMGTVOWIYLZ-UHFFFAOYSA-N
XLogP1.46
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]ethanamine
CID 117430106
1-[2-(5-chloro-2-cyclopropyloxy-3-methoxyphenyl)ethyl]piperazine
CID 117495669
4-(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)butanoic acid
CID 117481287
(5-chloro-2-cyclopropyloxy-3-methoxyphenyl)methanesulfonyl chloride
CID 117495921
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-1-methylpyrrolidin-2-one
CID 112619765
2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 104666763
[5-chloro-3-methoxy-2-(oxan-4-yloxy)phenyl]methanamine
CID 104664075
O-[(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)methyl]hydroxylamine
CID 117397784
4-[5-chloro-3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117498916
2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
CID 113438911
2-[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]ethanamine
CID 104666878
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666924

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one (CID 104666868) is 3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one is COc1cc(Cl)cc(CCN)c1OC1CCN(C)C1=O.
What is the InChIKey of 3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one?
The InChIKey is AFPSMGTVOWIYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-17-6-4-11(14(17)18)20-13-9(3-5-16)7-10(15)8-12(13)19-2/h7-8,11H,3-6,16H2,1-2H3.
What are the key properties of 3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one?
3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one has a molecular weight of 298.77 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 104666868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).