1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone

C13H17NO3 — CID 170896213

IUPAC1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone
SMILESC=CCc1ccc(O)c(C(=O)CN(C)C)c1O
InChIInChI=1S/C13H17NO3/c1-4-5-9-6-7-10(15)12(13(9)17)11(16)8-14(2)3/h4,6-7,15,17H,1,5,8H2,2-3H3
InChIKeySTFGZWQAAPESEC-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.57
Rot. Bonds5

About 1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone

1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone (PubChem CID 170896213) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone
PubChem CID170896213
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone
SMILESC=CCc1ccc(O)c(C(=O)CN(C)C)c1O
InChIInChI=1S/C13H17NO3/c1-4-5-9-6-7-10(15)12(13(9)17)11(16)8-14(2)3/h4,6-7,15,17H,1,5,8H2,2-3H3
InChIKeySTFGZWQAAPESEC-UHFFFAOYSA-N
XLogP1.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-1-(4-hydroxy-3-prop-2-enylphenyl)ethanone
CID 170896149
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
2-fluoro-3-methyl-6-prop-2-enylphenol
CID 107657766
2,3-dibromo-4-prop-2-enylphenol
CID 139724573
2-hydroxy-1-(3-hydroxy-2-methoxy-6-prop-2-enylphenyl)propan-1-one
CID 174904378
4-hydroxy-3-prop-2-enylbenzoic acid;zinc
CID 67875987
3,4-bis(prop-2-enyl)benzene-1,2-diol;4,5-bis(prop-2-enyl)benzene-1,2-diol
CID 157436892
sodium 2-prop-2-enylnaphthalene-1-carboxylate
CID 67763509
2-methoxy-3-methyl-6-prop-2-enylphenol
CID 130034718
2-methylprop-2-enoic acid;2-prop-2-enylphenol
CID 70155060
2-methoxy-3-methyl-4-prop-2-enylphenol
CID 15607491
3-amino-2,6-bis(prop-2-enyl)phenol
CID 158258478

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone (CID 170896213) is 1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone is C=CCc1ccc(O)c(C(=O)CN(C)C)c1O.
What is the InChIKey of 1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone?
The InChIKey is STFGZWQAAPESEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-5-9-6-7-10(15)12(13(9)17)11(16)8-14(2)3/h4,6-7,15,17H,1,5,8H2,2-3H3.
What are the key properties of 1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone?
1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone has a molecular weight of 235.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dihydroxy-3-prop-2-enylphenyl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 170896213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).