2,4,6-trimethyl-N-prop-2-ynylbenzamide

C13H15NO — CID 60717419

IUPAC2,4,6-trimethyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H15NO/c1-5-6-14-13(15)12-10(3)7-9(2)8-11(12)4/h1,7-8H,6H2,2-4H3,(H,14,15)
InChIKeyPSQSHCXXOAFOAZ-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.97
Rot. Bonds2

About 2,4,6-trimethyl-N-prop-2-ynylbenzamide

2,4,6-trimethyl-N-prop-2-ynylbenzamide (PubChem CID 60717419) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-prop-2-ynylbenzamide
PubChem CID60717419
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2,4,6-trimethyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H15NO/c1-5-6-14-13(15)12-10(3)7-9(2)8-11(12)4/h1,7-8H,6H2,2-4H3,(H,14,15)
InChIKeyPSQSHCXXOAFOAZ-UHFFFAOYSA-N
XLogP1.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2,4,6-trimethyl-N-prop-2-ynylbenzamide (CID 60717419) is 2,4,6-trimethyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2,4,6-trimethyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2,4,6-trimethyl-N-prop-2-ynylbenzamide is C#CCNC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2,4,6-trimethyl-N-prop-2-ynylbenzamide?
The InChIKey is PSQSHCXXOAFOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-5-6-14-13(15)12-10(3)7-9(2)8-11(12)4/h1,7-8H,6H2,2-4H3,(H,14,15).
What are the key properties of 2,4,6-trimethyl-N-prop-2-ynylbenzamide?
2,4,6-trimethyl-N-prop-2-ynylbenzamide has a molecular weight of 201.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 60717419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).