2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone

C13H18N2O3 — CID 103530023

IUPAC2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
SMILESCOC1CCN(C(=O)COc2ccc(N)cc2)C1
InChIInChI=1S/C13H18N2O3/c1-17-12-6-7-15(8-12)13(16)9-18-11-4-2-10(14)3-5-11/h2-5,12H,6-9,14H2,1H3
InChIKeyPOQCPWGBFFUHGD-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.89
Rot. Bonds4

About 2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone

2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone (PubChem CID 103530023) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
PubChem CID103530023
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
SMILESCOC1CCN(C(=O)COc2ccc(N)cc2)C1
InChIInChI=1S/C13H18N2O3/c1-17-12-6-7-15(8-12)13(16)9-18-11-4-2-10(14)3-5-11/h2-5,12H,6-9,14H2,1H3
InChIKeyPOQCPWGBFFUHGD-UHFFFAOYSA-N
XLogP0.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604
2-[4-(aminomethyl)phenoxy]-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530186
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
2-(4-aminophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 28689718
2-(4-aminophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 63168515
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone
CID 61102892
2-(4-aminophenoxy)-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63971281
2-(4-aminophenoxy)-1-(4-tert-butylpiperidin-1-yl)ethanone
CID 62090187
2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 108754234
2-[2-(aminomethyl)phenoxy]-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530183
2-(4-ethylphenoxy)-1-[(3S)-3-phenoxypyrrolidin-1-yl]ethanone
CID 159433651
1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 90616528

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone (CID 103530023) is 2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone is COC1CCN(C(=O)COc2ccc(N)cc2)C1.
What is the InChIKey of 2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone?
The InChIKey is POQCPWGBFFUHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-12-6-7-15(8-12)13(16)9-18-11-4-2-10(14)3-5-11/h2-5,12H,6-9,14H2,1H3.
What are the key properties of 2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone?
2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone has a molecular weight of 250.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 103530023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).