1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone

C13H15NO — CID 116589428

IUPAC1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1cccc(C)c1C
InChIInChI=1S/C13H15NO/c1-4-8-14-9-13(15)12-7-5-6-10(2)11(12)3/h1,5-7,14H,8-9H2,2-3H3
InChIKeyWRGWMXUYPNJUDQ-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.71
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone

1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone (PubChem CID 116589428) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
PubChem CID116589428
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)c1cccc(C)c1C
InChIInChI=1S/C13H15NO/c1-4-8-14-9-13(15)12-7-5-6-10(2)11(12)3/h1,5-7,14H,8-9H2,2-3H3
InChIKeyWRGWMXUYPNJUDQ-UHFFFAOYSA-N
XLogP1.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone 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-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)acetamide
CID 78908653
1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589629
1-(2,3-dimethylphenyl)-3-hydroxybutan-1-one
CID 162516243
1-(2,3-dimethylphenyl)-3-(ethylamino)propan-1-one
CID 116565761
1-(3,4-dihydro-2H-chromen-8-yl)-2-(prop-2-ynylamino)ethanone
CID 114747975
1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589496
1-(furan-2-yl)-2-(prop-2-ynylamino)ethanone
CID 116589590
2,3-dimethylbenzohydrazide
CID 16790549
N-(2-cyano-3-methylphenyl)-2-(prop-2-ynylamino)acetamide
CID 114003133
1-(2,3-dimethylphenyl)-3,3,3-trifluoropropan-1-one
CID 62548173
2-fluoro-3-methyl-N-prop-2-ynylbenzamide
CID 80717864
1-(2,3-dimethylphenyl)-4-methylpentan-1-one
CID 62548356

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone (CID 116589428) is 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)c1cccc(C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is WRGWMXUYPNJUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-4-8-14-9-13(15)12-7-5-6-10(2)11(12)3/h1,5-7,14H,8-9H2,2-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone?
1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 201.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 116589428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).