(E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one

C13H17NO2 — CID 688259

IUPAC(E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCCN(/C=C/C(=O)c1ccccc1O)CC
InChIInChI=1S/C13H17NO2/c1-3-14(4-2)10-9-13(16)11-7-5-6-8-12(11)15/h5-10,15H,3-4H2,1-2H3/b10-9+
InChIKeyQXYMFGIARLJINM-MDZDMXLPSA-N
MW219.28 g/mol
LogP2.43
Rot. Bonds5

About (E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 688259) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID688259
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCCN(/C=C/C(=O)c1ccccc1O)CC
InChIInChI=1S/C13H17NO2/c1-3-14(4-2)10-9-13(16)11-7-5-6-8-12(11)15/h5-10,15H,3-4H2,1-2H3/b10-9+
InChIKeyQXYMFGIARLJINM-MDZDMXLPSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2'-Hydroxyacetophenone
CID 8375
Trolamine Salicylate
CID 25213
Diethylamine salicylate
CID 9837223
2'-Hydroxypropiophenone
CID 69133
1-(5-Fluoro-2-hydroxyphenyl)propan-1-one
CID 2063328
(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 5715945
Betaine salicylate
CID 71587021
2'-Hydroxybutyrophenone
CID 76157
2-(Acetoacetyl)phenol
CID 140113
3-(Dimethylamino)-1-(2-hydroxyphenyl)propan-1-one
CID 74229
1-(2-Hydroxyphenyl)pentan-1-one
CID 241635
1-Propanone, 3-(dimethylamino)-1-(2-hydroxyphenyl)-, hydrochloride (1:1)
CID 74228

Frequently Asked Questions

What is the IUPAC name of (E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 688259) is (E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one is CCN(/C=C/C(=O)c1ccccc1O)CC.
What is the InChIKey of (E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is QXYMFGIARLJINM-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-14(4-2)10-9-13(16)11-7-5-6-8-12(11)15/h5-10,15H,3-4H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 688259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).