3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one

C13H15NO — CID 116825429

IUPAC3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one
SMILESCCc1ccc(C(=O)C#CN(C)C)cc1
InChIInChI=1S/C13H15NO/c1-4-11-5-7-12(8-6-11)13(15)9-10-14(2)3/h5-8H,4H2,1-3H3
InChIKeyILDKRIIDNFMPAD-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.95
Rot. Bonds2

About 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one

3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one (PubChem CID 116825429) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one
PubChem CID116825429
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one
SMILESCCc1ccc(C(=O)C#CN(C)C)cc1
InChIInChI=1S/C13H15NO/c1-4-11-5-7-12(8-6-11)13(15)9-10-14(2)3/h5-8H,4H2,1-3H3
InChIKeyILDKRIIDNFMPAD-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.95
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'}

Analyze 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(dimethylamino)-1-(4-methylphenyl)prop-2-yn-1-one
CID 116825428
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
1-(4-chlorophenyl)-3-(diethylamino)prop-2-yn-1-one
CID 134922740
4-ethylbenzoyl iodide
CID 89147367
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-ethylphenyl)ethanone
CID 63699353
1-(4-ethylphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanone
CID 60649844
1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825514
barium(2+);bis(4-ethylbenzoate)
CID 101299929
potassium 4-ethylbenzoate
CID 23708087
4-ethylbenzoic acid;formaldehyde
CID 155718391

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one?
The IUPAC name of 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one (CID 116825429) is 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one is CCc1ccc(C(=O)C#CN(C)C)cc1.
What is the InChIKey of 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one?
The InChIKey is ILDKRIIDNFMPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-4-11-5-7-12(8-6-11)13(15)9-10-14(2)3/h5-8H,4H2,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one?
3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one has a molecular weight of 201.27 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(4-ethylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 116825429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).