2-ethynyl-N-(3-methylbutyl)benzamide

C14H17NO — CID 87312816

IUPAC2-ethynyl-N-(3-methylbutyl)benzamide
SMILESC#Cc1ccccc1C(=O)NCCC(C)C
InChIInChI=1S/C14H17NO/c1-4-12-7-5-6-8-13(12)14(16)15-10-9-11(2)3/h1,5-8,11H,9-10H2,2-3H3,(H,15,16)
InChIKeyVVHZVGBPALVKKW-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.44
Rot. Bonds4

About 2-ethynyl-N-(3-methylbutyl)benzamide

2-ethynyl-N-(3-methylbutyl)benzamide (PubChem CID 87312816) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-ethynyl-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-ethynyl-N-(3-methylbutyl)benzamide
PubChem CID87312816
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-ethynyl-N-(3-methylbutyl)benzamide
SMILESC#Cc1ccccc1C(=O)NCCC(C)C
InChIInChI=1S/C14H17NO/c1-4-12-7-5-6-8-13(12)14(16)15-10-9-11(2)3/h1,5-8,11H,9-10H2,2-3H3,(H,15,16)
InChIKeyVVHZVGBPALVKKW-UHFFFAOYSA-N
XLogP2.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.44
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

2-chloro-N-(3-methylbutyl)benzamide
CID 669760
2-hydrazinyl-N-(3-methylbutyl)benzamide
CID 62238189
N-(3-methylbutyl)-2-[[2-(3-methylbutylcarbamoyl)phenyl]diselanyl]benzamide
CID 134132713
N-(3-methylbutyl)-2-sulfamoylbenzamide
CID 43164717
N-(3-methylbutyl)-2-propylsulfonylbenzamide
CID 17224899
N-(3-bromobutyl)-2-chlorobenzamide
CID 114312542
2-fluoro-N-(4-methylpentyl)benzamide
CID 60738338
8-(3-methylbutylcarbamoyl)naphthalene-1-carboxylic acid
CID 43396392
2-(methylamino)-N-(4-methylpentyl)benzamide
CID 61377674
2-ethynyl-N-phenylbenzamide
CID 25216325
2-cyano-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 111825762
N-(3-methylbutyl)-2-phenoxypyridine-3-carboxamide
CID 24512570

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-ethynyl-N-(3-methylbutyl)benzamide (CID 87312816) is 2-ethynyl-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-ethynyl-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-ethynyl-N-(3-methylbutyl)benzamide is C#Cc1ccccc1C(=O)NCCC(C)C.
What is the InChIKey of 2-ethynyl-N-(3-methylbutyl)benzamide?
The InChIKey is VVHZVGBPALVKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-4-12-7-5-6-8-13(12)14(16)15-10-9-11(2)3/h1,5-8,11H,9-10H2,2-3H3,(H,15,16).
What are the key properties of 2-ethynyl-N-(3-methylbutyl)benzamide?
2-ethynyl-N-(3-methylbutyl)benzamide has a molecular weight of 215.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 87312816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).