N-but-3-yn-2-yl-2,3-dimethylbenzamide

C13H15NO — CID 114389941

IUPACN-but-3-yn-2-yl-2,3-dimethylbenzamide
SMILESC#CC(C)NC(=O)c1cccc(C)c1C
InChIInChI=1S/C13H15NO/c1-5-10(3)14-13(15)12-8-6-7-9(2)11(12)4/h1,6-8,10H,2-4H3,(H,14,15)
InChIKeyPVWFECRYUZSUQD-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.05
Rot. Bonds2

About N-but-3-yn-2-yl-2,3-dimethylbenzamide

N-but-3-yn-2-yl-2,3-dimethylbenzamide (PubChem CID 114389941) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2,3-dimethylbenzamide
PubChem CID114389941
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC NameN-but-3-yn-2-yl-2,3-dimethylbenzamide
SMILESC#CC(C)NC(=O)c1cccc(C)c1C
InChIInChI=1S/C13H15NO/c1-5-10(3)14-13(15)12-8-6-7-9(2)11(12)4/h1,6-8,10H,2-4H3,(H,14,15)
InChIKeyPVWFECRYUZSUQD-UHFFFAOYSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-but-3-yn-2-yl-2,3-dimethylbenzamide 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-(1-cyanoethyl)-2,3-dimethylbenzamide
CID 61121435
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3-dimethylbenzamide
CID 8751575
2,3-dimethyl-N-pentan-2-ylbenzamide
CID 71253299
N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
CID 114299454
N-(1-aminopropan-2-yl)-2,3-dimethylbenzamide
CID 63731328
N-but-3-yn-2-yl-2-oxo-1H-pyridine-3-carboxamide
CID 114418972
N-but-3-yn-2-yl-2-(ethylamino)benzamide
CID 114418246
(2S)-2-[(2,3-dimethylbenzoyl)amino]-2-phenylacetic acid
CID 30123282
N-but-3-yn-2-yl-3-iodobenzamide
CID 114389760
N-[cyano(phenyl)methyl]-2,3-dimethylbenzamide
CID 60659253
ethane;N,2,3-trimethylbenzamide
CID 178108869
2,3-dimethylbenzohydrazide
CID 16790549

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2,3-dimethylbenzamide?
The IUPAC name of N-but-3-yn-2-yl-2,3-dimethylbenzamide (CID 114389941) is N-but-3-yn-2-yl-2,3-dimethylbenzamide.
What is the SMILES notation for N-but-3-yn-2-yl-2,3-dimethylbenzamide?
The canonical SMILES for N-but-3-yn-2-yl-2,3-dimethylbenzamide is C#CC(C)NC(=O)c1cccc(C)c1C.
What is the InChIKey of N-but-3-yn-2-yl-2,3-dimethylbenzamide?
The InChIKey is PVWFECRYUZSUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-5-10(3)14-13(15)12-8-6-7-9(2)11(12)4/h1,6-8,10H,2-4H3,(H,14,15).
What are the key properties of N-but-3-yn-2-yl-2,3-dimethylbenzamide?
N-but-3-yn-2-yl-2,3-dimethylbenzamide has a molecular weight of 201.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2,3-dimethylbenzamide is sourced from PubChem (CID 114389941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).