3-(3,3-dimethylbut-1-ynyl)benzamide

C13H15NO — CID 69120535

IUPAC3-(3,3-dimethylbut-1-ynyl)benzamide
SMILESCC(C)(C)C#Cc1cccc(C(N)=O)c1
InChIInChI=1S/C13H15NO/c1-13(2,3)8-7-10-5-4-6-11(9-10)12(14)15/h4-6,9H,1-3H3,(H2,14,15)
InChIKeyGZOSUXLNESXVGT-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.18
Rot. Bonds1

About 3-(3,3-dimethylbut-1-ynyl)benzamide

3-(3,3-dimethylbut-1-ynyl)benzamide (PubChem CID 69120535) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)benzamide.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-ynyl)benzamide
PubChem CID69120535
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-(3,3-dimethylbut-1-ynyl)benzamide
SMILESCC(C)(C)C#Cc1cccc(C(N)=O)c1
InChIInChI=1S/C13H15NO/c1-13(2,3)8-7-10-5-4-6-11(9-10)12(14)15/h4-6,9H,1-3H3,(H2,14,15)
InChIKeyGZOSUXLNESXVGT-UHFFFAOYSA-N
XLogP2.18
TPSA43.09 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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline
CID 69120578
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355
3-(3,3-dimethylbut-1-ynyl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610285
[3-(3,3-dimethylbut-1-ynyl)phenyl]phosphane
CID 156800591
3-carbamoylbenzoic acid
CID 3014284
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
3-[2-(4-ethylphenyl)ethynyl]benzamide;(2Z,4Z)-3-methylhexa-2,4-diene
CID 142094338
3-(3-hydroxy-3-methylbut-1-ynyl)-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 131921968
3-(methylamino)benzamide
CID 18727714
3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557
2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
CID 58119493

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbut-1-ynyl)benzamide?
The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)benzamide (CID 69120535) is 3-(3,3-dimethylbut-1-ynyl)benzamide.
What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)benzamide?
The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)benzamide is CC(C)(C)C#Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)benzamide?
The InChIKey is GZOSUXLNESXVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2,3)8-7-10-5-4-6-11(9-10)12(14)15/h4-6,9H,1-3H3,(H2,14,15).
What are the key properties of 3-(3,3-dimethylbut-1-ynyl)benzamide?
3-(3,3-dimethylbut-1-ynyl)benzamide has a molecular weight of 201.27 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-ynyl)benzamide is sourced from PubChem (CID 69120535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).