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

C14H19ClN2O2 — CID 112630530

IUPAC1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCC(N)C1CCN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H19ClN2O2/c1-10(16)11-6-7-17(8-11)14(18)9-19-13-4-2-12(15)3-5-13/h2-5,10-11H,6-9,16H2,1H3
InChIKeyYJVUQXOIUUOPHS-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.91
Rot. Bonds4

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

1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 112630530) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID112630530
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCC(N)C1CCN(C(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H19ClN2O2/c1-10(16)11-6-7-17(8-11)14(18)9-19-13-4-2-12(15)3-5-13/h2-5,10-11H,6-9,16H2,1H3
InChIKeyYJVUQXOIUUOPHS-UHFFFAOYSA-N
XLogP1.91
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 119518644
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 119517242
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
2-(4-chlorophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 110442714
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635
2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63263451
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115965203

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 112630530) is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone is CC(N)C1CCN(C(=O)COc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is YJVUQXOIUUOPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10(16)11-6-7-17(8-11)14(18)9-19-13-4-2-12(15)3-5-13/h2-5,10-11H,6-9,16H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 282.77 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 112630530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).