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

C9H11NO3 — CID 7436

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IUPAC1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3
InChIKeyPZMVOUYYNKPMSI-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.50
Rot. Bonds3

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

1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone (PubChem CID 7436) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone
PubChem CID7436
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3
InChIKeyPZMVOUYYNKPMSI-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3',4'-Dihydroxyacetophenone
CID 14530
Ethanone, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-, hydrochloride (1:1)
CID 66136
3',4'-Dihydroxypropiophenone
CID 96267
1-(3,4-Dihydroxyphenyl)-2-((1-methylethyl)amino)ethanone
CID 8465
2-Amino-1-(3,4-dihydroxyphenyl)ethanone
CID 10359
1-(3,4-Dihydroxyphenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11219249
4'-Hydroxy-2-(methylamino)acetophenone
CID 88825
N-Octanoyl dopamine
CID 16389464
Isoproterenone hydrochloride
CID 2830496
2-(Cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethan-1-one--hydrogen chloride (1/1)
CID 2841226
2-(3,4-dihydroxyphenyl)-N-octylacetamide
CID 13309825
N-[2-(3,4-dihydroxyphenyl)ethyl]-3,4-dihydroxybenzamide
CID 10062685

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone (CID 7436) is 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone is CNCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone?
The InChIKey is PZMVOUYYNKPMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone?
1-(3,4-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-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 7436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).