N-(3-ethynylphenyl)-2,2-dimethylpropanamide

C13H15NO — CID 759452

IUPACN-(3-ethynylphenyl)-2,2-dimethylpropanamide
SMILESC#Cc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C13H15NO/c1-5-10-7-6-8-11(9-10)14-12(15)13(2,3)4/h1,6-9H,2-4H3,(H,14,15)
InChIKeyTZMCNGLUFLOCHJ-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.65
Rot. Bonds1

About N-(3-ethynylphenyl)-2,2-dimethylpropanamide

N-(3-ethynylphenyl)-2,2-dimethylpropanamide (PubChem CID 759452) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2,2-dimethylpropanamide
PubChem CID759452
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC NameN-(3-ethynylphenyl)-2,2-dimethylpropanamide
SMILESC#Cc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C13H15NO/c1-5-10-7-6-8-11(9-10)14-12(15)13(2,3)4/h1,6-9H,2-4H3,(H,14,15)
InChIKeyTZMCNGLUFLOCHJ-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(3-ethynylphenyl)-2,2-dimethylpropanamide?
The IUPAC name of N-(3-ethynylphenyl)-2,2-dimethylpropanamide (CID 759452) is N-(3-ethynylphenyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(3-ethynylphenyl)-2,2-dimethylpropanamide is C#Cc1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2,2-dimethylpropanamide?
The InChIKey is TZMCNGLUFLOCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-5-10-7-6-8-11(9-10)14-12(15)13(2,3)4/h1,6-9H,2-4H3,(H,14,15).
What are the key properties of N-(3-ethynylphenyl)-2,2-dimethylpropanamide?
N-(3-ethynylphenyl)-2,2-dimethylpropanamide has a molecular weight of 201.27 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 759452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).