4-(2,3-dimethylphenyl)but-3-ynamide

C12H13NO — CID 170472579

IUPAC4-(2,3-dimethylphenyl)but-3-ynamide
SMILESCc1cccc(C#CCC(N)=O)c1C
InChIInChI=1S/C12H13NO/c1-9-5-3-6-11(10(9)2)7-4-8-12(13)14/h3,5-6H,8H2,1-2H3,(H2,13,14)
InChIKeyYQRHNQCJOLDAFM-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.53
Rot. Bonds1

About 4-(2,3-dimethylphenyl)but-3-ynamide

4-(2,3-dimethylphenyl)but-3-ynamide (PubChem CID 170472579) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)but-3-ynamide
PubChem CID170472579
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-(2,3-dimethylphenyl)but-3-ynamide
SMILESCc1cccc(C#CCC(N)=O)c1C
InChIInChI=1S/C12H13NO/c1-9-5-3-6-11(10(9)2)7-4-8-12(13)14/h3,5-6H,8H2,1-2H3,(H2,13,14)
InChIKeyYQRHNQCJOLDAFM-UHFFFAOYSA-N
XLogP1.53
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.53
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

4-(5-bromo-2-methylphenyl)but-3-ynamide
CID 170474091
4-(2-methylthiophen-3-yl)but-3-ynamide
CID 170472416
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
4-(2-chloro-3-pyridinyl)but-3-ynamide
CID 170472500
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
4-(5,6-diamino-4-methyl-3-pyridinyl)but-3-ynamide
CID 170473161
4-(2-fluoro-5-methyl-4-pyridinyl)but-3-ynamide
CID 170474123
4-(2-piperidin-1-ylphenyl)but-3-ynamide
CID 170473848
4-(3-bromo-4-methylphenyl)but-3-ynamide
CID 170474096
4-phenanthren-9-ylbut-3-ynamide
CID 170474048
4-(2,3,5-trichlorophenyl)but-3-ynamide
CID 170472839

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)but-3-ynamide?
The IUPAC name of 4-(2,3-dimethylphenyl)but-3-ynamide (CID 170472579) is 4-(2,3-dimethylphenyl)but-3-ynamide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)but-3-ynamide?
The canonical SMILES for 4-(2,3-dimethylphenyl)but-3-ynamide is Cc1cccc(C#CCC(N)=O)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)but-3-ynamide?
The InChIKey is YQRHNQCJOLDAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-5-3-6-11(10(9)2)7-4-8-12(13)14/h3,5-6H,8H2,1-2H3,(H2,13,14).
What are the key properties of 4-(2,3-dimethylphenyl)but-3-ynamide?
4-(2,3-dimethylphenyl)but-3-ynamide has a molecular weight of 187.24 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)but-3-ynamide is sourced from PubChem (CID 170472579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).