1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone

C16H24N2O3 — CID 119483421

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
SMILESCCCOc1ccc(OCC(=O)N2CCC(CN)C2)cc1
InChIInChI=1S/C16H24N2O3/c1-2-9-20-14-3-5-15(6-4-14)21-12-16(19)18-8-7-13(10-17)11-18/h3-6,13H,2,7-12,17H2,1H3
InChIKeyOHERNJOKHLUTDJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.66
Rot. Bonds7

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone (PubChem CID 119483421) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
PubChem CID119483421
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
SMILESCCCOc1ccc(OCC(=O)N2CCC(CN)C2)cc1
InChIInChI=1S/C16H24N2O3/c1-2-9-20-14-3-5-15(6-4-14)21-12-16(19)18-8-7-13(10-17)11-18/h3-6,13H,2,7-12,17H2,1H3
InChIKeyOHERNJOKHLUTDJ-UHFFFAOYSA-N
XLogP1.66
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119485990
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119483773
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 119484604
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenoxyethoxy)ethanone;hydrochloride
CID 119483479
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347
ethyl (3S)-1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 51969024
4-(4-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119483805

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone (CID 119483421) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone is CCCOc1ccc(OCC(=O)N2CCC(CN)C2)cc1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone?
The InChIKey is OHERNJOKHLUTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-9-20-14-3-5-15(6-4-14)21-12-16(19)18-8-7-13(10-17)11-18/h3-6,13H,2,7-12,17H2,1H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone has a molecular weight of 292.38 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone is sourced from PubChem (CID 119483421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).