1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone

C11H15NO3 — CID 8465

IUPAC1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone
SMILESCC(C)NCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,12-14H,6H2,1-2H3
InChIKeyBIQMIYWSZZTXEX-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.28
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone

1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone (PubChem CID 8465) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone
PubChem CID8465
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone
SMILESCC(C)NCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,12-14H,6H2,1-2H3
InChIKeyBIQMIYWSZZTXEX-UHFFFAOYSA-N
XLogP1.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.28
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

Adrenalone
CID 7436
Ethanone, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-, hydrochloride (1:1)
CID 66136
1-(3,4-Dihydroxyphenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11219249
2-Amino-1-(3,4-dihydroxyphenyl)ethanone
CID 10359
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
2-Amino-4'-hydroxypropiophenone
CID 86689
2-(Cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone
CID 27716
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-(propan-2-ylamino)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone (CID 8465) is 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone is CC(C)NCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone?
The InChIKey is BIQMIYWSZZTXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7(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-(propan-2-ylamino)ethanone?
1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)ethanone has a molecular weight of 209.25 g/mol, XLogP of 1.28, 4 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-(propan-2-ylamino)ethanone is sourced from PubChem (CID 8465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).