1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone

C11H15NO4 — CID 3026295

IUPAC1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone
SMILESCOC(C)NCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO4/c1-7(16-2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,12-14H,6H2,1-2H3
InChIKeyRLYRGPAQWBHGLB-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.86
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone

1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone (PubChem CID 3026295) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone
PubChem CID3026295
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone
SMILESCOC(C)NCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO4/c1-7(16-2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,12-14H,6H2,1-2H3
InChIKeyRLYRGPAQWBHGLB-UHFFFAOYSA-N
XLogP0.86
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-2-(1-hydroxypropan-2-ylamino)ethanone
CID 69027932
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium
CID 176583046
2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone
CID 67924408
1-(3,4-dihydroxyphenyl)-2-(1-phenylbut-3-enylamino)ethanone
CID 70613604
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
3,4-dihydroxy-N-methoxybenzamide
CID 103956380
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
CID 4866773
1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone
CID 43795104
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone (CID 3026295) is 1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone is COC(C)NCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone?
The InChIKey is RLYRGPAQWBHGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7(16-2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,12-14H,6H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone?
1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone has a molecular weight of 225.24 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone is sourced from PubChem (CID 3026295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).