1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone

C13H19NO3 — CID 43795104

IUPAC1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone
SMILESCCN(CC(=O)c1ccc(O)c(O)c1)C(C)C
InChIInChI=1S/C13H19NO3/c1-4-14(9(2)3)8-13(17)10-5-6-11(15)12(16)7-10/h5-7,9,15-16H,4,8H2,1-3H3
InChIKeyHVYMCMFEXXXYJA-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.01
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone

1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone (PubChem CID 43795104) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone
PubChem CID43795104
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone
SMILESCCN(CC(=O)c1ccc(O)c(O)c1)C(C)C
InChIInChI=1S/C13H19NO3/c1-4-14(9(2)3)8-13(17)10-5-6-11(15)12(16)7-10/h5-7,9,15-16H,4,8H2,1-3H3
InChIKeyHVYMCMFEXXXYJA-UHFFFAOYSA-N
XLogP2.01
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-2-[ethyl(propan-2-yl)amino]ethanone
CID 43795100
2-[ethyl(propan-2-yl)amino]-1-(4-propan-2-ylphenyl)ethanone
CID 43795097
2-[ethyl(propan-2-yl)amino]-1-(4-propylphenyl)ethanone
CID 43795164
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 62029540
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
CID 4866773
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium
CID 176583046
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60702318
ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide
CID 144926311
3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 103956182
2-[ethyl(propan-2-yl)amino]-1-(2-methylphenyl)ethanone
CID 43795126
2-[butan-2-yl(ethyl)amino]-1-(4-fluorophenyl)ethanone
CID 43795952

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone (CID 43795104) is 1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone is CCN(CC(=O)c1ccc(O)c(O)c1)C(C)C.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone?
The InChIKey is HVYMCMFEXXXYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-14(9(2)3)8-13(17)10-5-6-11(15)12(16)7-10/h5-7,9,15-16H,4,8H2,1-3H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone?
1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone has a molecular weight of 237.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone is sourced from PubChem (CID 43795104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).