N-but-3-ynyl-3,4-dimethylbenzamide

C13H15NO — CID 56765711

IUPACN-but-3-ynyl-3,4-dimethylbenzamide
SMILESC#CCCNC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H15NO/c1-4-5-8-14-13(15)12-7-6-10(2)11(3)9-12/h1,6-7,9H,5,8H2,2-3H3,(H,14,15)
InChIKeyWDKULNPHBJQNOL-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.06
Rot. Bonds3

About N-but-3-ynyl-3,4-dimethylbenzamide

N-but-3-ynyl-3,4-dimethylbenzamide (PubChem CID 56765711) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is N-but-3-ynyl-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-but-3-ynyl-3,4-dimethylbenzamide
PubChem CID56765711
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC NameN-but-3-ynyl-3,4-dimethylbenzamide
SMILESC#CCCNC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H15NO/c1-4-5-8-14-13(15)12-7-6-10(2)11(3)9-12/h1,6-7,9H,5,8H2,2-3H3,(H,14,15)
InChIKeyWDKULNPHBJQNOL-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-3,4-dimethylbenzamide?
The IUPAC name of N-but-3-ynyl-3,4-dimethylbenzamide (CID 56765711) is N-but-3-ynyl-3,4-dimethylbenzamide.
What is the SMILES notation for N-but-3-ynyl-3,4-dimethylbenzamide?
The canonical SMILES for N-but-3-ynyl-3,4-dimethylbenzamide is C#CCCNC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-but-3-ynyl-3,4-dimethylbenzamide?
The InChIKey is WDKULNPHBJQNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-4-5-8-14-13(15)12-7-6-10(2)11(3)9-12/h1,6-7,9H,5,8H2,2-3H3,(H,14,15).
What are the key properties of N-but-3-ynyl-3,4-dimethylbenzamide?
N-but-3-ynyl-3,4-dimethylbenzamide has a molecular weight of 201.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-3,4-dimethylbenzamide is sourced from PubChem (CID 56765711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).