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

C13H16N2O — CID 43116515

IUPAC2-(3-ethynylanilino)-N,N-dimethylpropanamide
SMILESC#Cc1cccc(NC(C)C(=O)N(C)C)c1
InChIInChI=1S/C13H16N2O/c1-5-11-7-6-8-12(9-11)14-10(2)13(16)15(3)4/h1,6-10,14H,2-4H3
InChIKeyXIOGVKZWDSUSLG-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.56
Rot. Bonds3

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

2-(3-ethynylanilino)-N,N-dimethylpropanamide (PubChem CID 43116515) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(3-ethynylanilino)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-(3-ethynylanilino)-N,N-dimethylpropanamide
PubChem CID43116515
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(3-ethynylanilino)-N,N-dimethylpropanamide
SMILESC#Cc1cccc(NC(C)C(=O)N(C)C)c1
InChIInChI=1S/C13H16N2O/c1-5-11-7-6-8-12(9-11)14-10(2)13(16)15(3)4/h1,6-10,14H,2-4H3
InChIKeyXIOGVKZWDSUSLG-UHFFFAOYSA-N
XLogP1.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-ethynylanilino)-N,N-dimethylpropanamide 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

N,N-dimethyl-2-(3-methylanilino)propanamide
CID 43085843
2-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-N,N-dimethylpropanamide
CID 78902898
N-cyclohexyl-2-(3-ethynylanilino)propanamide
CID 43114037
N,N-dimethyl-2-(3-phenoxyanilino)propanamide
CID 60671864
2-(3-ethynylanilino)butanoic acid
CID 64669723
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
2-(4-cyanoanilino)-N,N-dimethylpropanamide
CID 43086047
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
1-ethynyl-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947305
2-(3,4-dicyanoanilino)-N,N-dimethylpropanamide
CID 114001769
methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate
CID 103230665
ethyl 2-(3-ethynylanilino)pentanoate
CID 79040775

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylanilino)-N,N-dimethylpropanamide?
The IUPAC name of 2-(3-ethynylanilino)-N,N-dimethylpropanamide (CID 43116515) is 2-(3-ethynylanilino)-N,N-dimethylpropanamide.
What is the SMILES notation for 2-(3-ethynylanilino)-N,N-dimethylpropanamide?
The canonical SMILES for 2-(3-ethynylanilino)-N,N-dimethylpropanamide is C#Cc1cccc(NC(C)C(=O)N(C)C)c1.
What is the InChIKey of 2-(3-ethynylanilino)-N,N-dimethylpropanamide?
The InChIKey is XIOGVKZWDSUSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-5-11-7-6-8-12(9-11)14-10(2)13(16)15(3)4/h1,6-10,14H,2-4H3.
What are the key properties of 2-(3-ethynylanilino)-N,N-dimethylpropanamide?
2-(3-ethynylanilino)-N,N-dimethylpropanamide has a molecular weight of 216.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylanilino)-N,N-dimethylpropanamide is sourced from PubChem (CID 43116515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).