1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone

C17H24N2O3 — CID 119631826

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
SMILESC=CCc1ccc(OCC(=O)N2CCCC2CN)c(OC)c1
InChIInChI=1S/C17H24N2O3/c1-3-5-13-7-8-15(16(10-13)21-2)22-12-17(20)19-9-4-6-14(19)11-18/h3,7-8,10,14H,1,4-6,9,11-12,18H2,2H3
InChIKeyOBOQLSRETLVPGQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.75
Rot. Bonds7

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone (PubChem CID 119631826) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
PubChem CID119631826
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
SMILESC=CCc1ccc(OCC(=O)N2CCCC2CN)c(OC)c1
InChIInChI=1S/C17H24N2O3/c1-3-5-13-7-8-15(16(10-13)21-2)22-12-17(20)19-9-4-6-14(19)11-18/h3,7-8,10,14H,1,4-6,9,11-12,18H2,2H3
InChIKeyOBOQLSRETLVPGQ-UHFFFAOYSA-N
XLogP1.75
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-4-prop-2-enylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041956
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119466153
1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
CID 120570765
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
CID 119645236
N-cyclohexyl-2-(2-methoxy-4-prop-2-enylphenoxy)-N-methylacetamide
CID 112788449
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
N-cyclohexyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 18083381
1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 86954536
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 124592670
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 125119654
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 119631366

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone (CID 119631826) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone is C=CCc1ccc(OCC(=O)N2CCCC2CN)c(OC)c1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
The InChIKey is OBOQLSRETLVPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-5-13-7-8-15(16(10-13)21-2)22-12-17(20)19-9-4-6-14(19)11-18/h3,7-8,10,14H,1,4-6,9,11-12,18H2,2H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone has a molecular weight of 304.39 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone is sourced from PubChem (CID 119631826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).