1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone

C9H11NO3 — CID 117278643

IUPAC1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(O)ccc1O
InChIInChI=1S/C9H11NO3/c1-10-5-9(13)7-4-6(11)2-3-8(7)12/h2-4,10-12H,5H2,1H3
InChIKeyGWMXLJQVQASOSY-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.50
Rot. Bonds3

About 1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone

1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone (PubChem CID 117278643) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone
PubChem CID117278643
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(O)ccc1O
InChIInChI=1S/C9H11NO3/c1-10-5-9(13)7-4-6(11)2-3-8(7)12/h2-4,10-12H,5H2,1H3
InChIKeyGWMXLJQVQASOSY-UHFFFAOYSA-N
XLogP0.50
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-5-methylphenyl)-2-(methylamino)ethanone
CID 82600157
1-(5-fluoro-2-hydroxyphenyl)-2-(methylamino)ethanone
CID 82601575
1-(2-hydroxyphenyl)-2-(methylamino)ethanone;hydrochloride
CID 140991954
1-(2-hydroxy-4,5-dimethylphenyl)-2-(methylamino)ethanone
CID 82605179
2,5-dihydroxy-N-[2-(methylamino)ethyl]benzamide
CID 107725066
1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one
CID 91141128
1-(2,5-dihydroxyphenyl)dodecan-1-one
CID 14443793
N-(2,5-dihydroxybenzoyl)-2,5-dihydroxybenzamide
CID 91463347
2,5-dihydroxybenzoic acid;methanol
CID 174970806
5-hydroxy-2-[[2-(methylamino)acetyl]amino]benzoic acid
CID 61405958
2,5-dihydroxy-N-(2-methylprop-2-enyl)benzamide
CID 107723898
1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone
CID 117298446

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone (CID 117278643) is 1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone is CNCC(=O)c1cc(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone?
The InChIKey is GWMXLJQVQASOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-10-5-9(13)7-4-6(11)2-3-8(7)12/h2-4,10-12H,5H2,1H3.
What are the key properties of 1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone?
1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone has a molecular weight of 181.19 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117278643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).