4-ethynyl-N,N,3-trimethylbenzamide

C12H13NO — CID 154827540

IUPAC4-ethynyl-N,N,3-trimethylbenzamide
SMILESC#Cc1ccc(C(=O)N(C)C)cc1C
InChIInChI=1S/C12H13NO/c1-5-10-6-7-11(8-9(10)2)12(14)13(3)4/h1,6-8H,2-4H3
InChIKeyJWCUGXQXUKVOIK-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.68
Rot. Bonds1

About 4-ethynyl-N,N,3-trimethylbenzamide

4-ethynyl-N,N,3-trimethylbenzamide (PubChem CID 154827540) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-ethynyl-N,N,3-trimethylbenzamide.

Molecular Properties

Compound Name4-ethynyl-N,N,3-trimethylbenzamide
PubChem CID154827540
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-ethynyl-N,N,3-trimethylbenzamide
SMILESC#Cc1ccc(C(=O)N(C)C)cc1C
InChIInChI=1S/C12H13NO/c1-5-10-6-7-11(8-9(10)2)12(14)13(3)4/h1,6-8H,2-4H3
InChIKeyJWCUGXQXUKVOIK-UHFFFAOYSA-N
XLogP1.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452
4-hydroxy-N,N,3-trimethylbenzamide
CID 59263635
4-ethyl-N,N,3-trimethylbenzamide
CID 150723672
4-tert-butyl-N,N,3-trimethylbenzamide
CID 118473510
4-formyl-N,N,3-trimethylbenzamide
CID 131310713
4-hydrazinyl-N,N,3-trimethylbenzamide
CID 63211691
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66818683
N,N,3-trimethyl-4-(2-methylsulfanylethyl)benzamide
CID 70933125
N-acetyl-4-cyano-3-methylbenzohydrazide
CID 118599345
N,N,4-trimethyl-3-methylsulfonylbenzamide
CID 118473526
3-fluoro-N,N,2-trimethyl-1H-indole-5-carboxamide
CID 176934186
N,N-diethyl-4-ethynyl-3-fluorobenzamide
CID 154814888

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N,N,3-trimethylbenzamide?
The IUPAC name of 4-ethynyl-N,N,3-trimethylbenzamide (CID 154827540) is 4-ethynyl-N,N,3-trimethylbenzamide.
What is the SMILES notation for 4-ethynyl-N,N,3-trimethylbenzamide?
The canonical SMILES for 4-ethynyl-N,N,3-trimethylbenzamide is C#Cc1ccc(C(=O)N(C)C)cc1C.
What is the InChIKey of 4-ethynyl-N,N,3-trimethylbenzamide?
The InChIKey is JWCUGXQXUKVOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-5-10-6-7-11(8-9(10)2)12(14)13(3)4/h1,6-8H,2-4H3.
What are the key properties of 4-ethynyl-N,N,3-trimethylbenzamide?
4-ethynyl-N,N,3-trimethylbenzamide has a molecular weight of 187.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N,N,3-trimethylbenzamide is sourced from PubChem (CID 154827540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).