1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone

C11H15NO3 — CID 117298446

IUPAC1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(O)c(O)c(C)c1C
InChIInChI=1S/C11H15NO3/c1-6-7(2)11(15)9(13)4-8(6)10(14)5-12-3/h4,12-13,15H,5H2,1-3H3
InChIKeyWPWDCWLQQDPAGD-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.12
Rot. Bonds3

About 1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone

1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone (PubChem CID 117298446) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone
PubChem CID117298446
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(O)c(O)c(C)c1C
InChIInChI=1S/C11H15NO3/c1-6-7(2)11(15)9(13)4-8(6)10(14)5-12-3/h4,12-13,15H,5H2,1-3H3
InChIKeyWPWDCWLQQDPAGD-UHFFFAOYSA-N
XLogP1.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.12
H-Bond Donors ≤ 53
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-(2-hydroxy-4,5-dimethylphenyl)-2-(methylamino)ethanone
CID 82605179
1-(4-bromo-5-hydroxy-2-methylphenyl)-2-(methylamino)ethanone
CID 84805710
1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone
CID 117331406
1-(2-hydroxy-5-methylphenyl)-2-(methylamino)ethanone
CID 82600157
1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone
CID 117278643
1-(2-hydroxyphenyl)-2-(methylamino)ethanone;hydrochloride
CID 140991954
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117313439
1-(3,5-dimethoxy-2-methylphenyl)-2-(methylamino)ethanone
CID 117319727
1-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-(methylamino)ethanone
CID 84695079
3,4-dimethyl-5-[2-(methylamino)acetyl]benzonitrile
CID 117291022
1-(2-hydroxy-4-methylsulfonylphenyl)-2-(methylamino)ethanone
CID 117359935
1-(3-fluoro-6-hydroxy-2-methylphenyl)-2-(methylamino)ethanone
CID 84667468

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone (CID 117298446) is 1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone is CNCC(=O)c1cc(O)c(O)c(C)c1C.
What is the InChIKey of 1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone?
The InChIKey is WPWDCWLQQDPAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-6-7(2)11(15)9(13)4-8(6)10(14)5-12-3/h4,12-13,15H,5H2,1-3H3.
What are the key properties of 1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone?
1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone has a molecular weight of 209.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117298446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).