1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one

C13H14ClNO — CID 134922740

IUPAC1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one
SMILESCCN(C#CC(=O)c1ccc(Cl)cc1)CC
InChIInChI=1S/C13H14ClNO/c1-3-15(4-2)10-9-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4H2,1-2H3
InChIKeyYDCAGPDYKASYEE-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.83
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one

1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one (PubChem CID 134922740) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one
PubChem CID134922740
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one
SMILESCCN(C#CC(=O)c1ccc(Cl)cc1)CC
InChIInChI=1S/C13H14ClNO/c1-3-15(4-2)10-9-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4H2,1-2H3
InChIKeyYDCAGPDYKASYEE-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one
CID 116825429
1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825514
2-(4-chlorophenyl)-N,N-diethyl-2-oxoacetamide
CID 11310994
1-(4-chlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79054221
1-(4-chlorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 79062686
1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825593
3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036012
4-[2-(4-chlorophenyl)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 110358821
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
(4-chlorophenyl)-(3,4-diethylpyrrol-1-yl)methanone
CID 16664749
1-(4-chlorophenyl)heptan-1-one
CID 12510889

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one (CID 134922740) is 1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one is CCN(C#CC(=O)c1ccc(Cl)cc1)CC.
What is the InChIKey of 1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one?
The InChIKey is YDCAGPDYKASYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-3-15(4-2)10-9-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one?
1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one has a molecular weight of 235.71 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one is sourced from PubChem (CID 134922740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).