3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one

C16H14N2O — CID 102313263

IUPAC3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one
SMILESCN(C)c1ccc(C#CC(=O)c2ccccn2)cc1
InChIInChI=1S/C16H14N2O/c1-18(2)14-9-6-13(7-10-14)8-11-16(19)15-5-3-4-12-17-15/h3-7,9-10,12H,1-2H3
InChIKeyNKNHUYXENBUVKY-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.38
Rot. Bonds2

About 3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one

3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one (PubChem CID 102313263) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one
PubChem CID102313263
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one
SMILESCN(C)c1ccc(C#CC(=O)c2ccccn2)cc1
InChIInChI=1S/C16H14N2O/c1-18(2)14-9-6-13(7-10-14)8-11-16(19)15-5-3-4-12-17-15/h3-7,9-10,12H,1-2H3
InChIKeyNKNHUYXENBUVKY-UHFFFAOYSA-N
XLogP2.38
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one (CID 102313263) is 3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one is CN(C)c1ccc(C#CC(=O)c2ccccn2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one?
The InChIKey is NKNHUYXENBUVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-18(2)14-9-6-13(7-10-14)8-11-16(19)15-5-3-4-12-17-15/h3-7,9-10,12H,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one?
3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one has a molecular weight of 250.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-yn-1-one is sourced from PubChem (CID 102313263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).