2,4,6-triethynyl-N-methylaniline

C13H9N — CID 87452039

IUPAC2,4,6-triethynyl-N-methylaniline
SMILESC#Cc1cc(C#C)c(NC)c(C#C)c1
InChIInChI=1S/C13H9N/c1-5-10-8-11(6-2)13(14-4)12(7-3)9-10/h1-3,8-9,14H,4H3
InChIKeyAQUZIWTUXKFXRL-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.67
Rot. Bonds1

About 2,4,6-triethynyl-N-methylaniline

2,4,6-triethynyl-N-methylaniline (PubChem CID 87452039) has the molecular formula C13H9N and a molecular weight of 179.22 g/mol. Its IUPAC name is 2,4,6-triethynyl-N-methylaniline.

Molecular Properties

Compound Name2,4,6-triethynyl-N-methylaniline
PubChem CID87452039
Molecular FormulaC13H9N
Molecular Weight179.22 g/mol
Exact Mass179.07
IUPAC Name2,4,6-triethynyl-N-methylaniline
SMILESC#Cc1cc(C#C)c(NC)c(C#C)c1
InChIInChI=1S/C13H9N/c1-5-10-8-11(6-2)13(14-4)12(7-3)9-10/h1-3,8-9,14H,4H3
InChIKeyAQUZIWTUXKFXRL-UHFFFAOYSA-N
XLogP1.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.67
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

N-(2,4-Dimethylphenyl)formamide
CID 92363
2,N-Dimethylaniline
CID 69137
N,2,6-trimethylaniline
CID 136604
N,N,2,4,6-Pentamethylbenzenamine
CID 139365
2,4,6-Tri-tert-butyl-N-methylaniline
CID 1556924
Benzenamine, N,4-dimethyl-
CID 12165
N,N,2,6-Tetramethylaniline
CID 69853
Dimesitylamine
CID 11191273
N-(2,6-Dimethylphenyl)formamide
CID 345859
N,2,4,6-Tetramethylbenzenamine
CID 139364
4-ethynyl-N,N-dimethylaniline
CID 5191884
2-ethyl-N-methylaniline
CID 6427075

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triethynyl-N-methylaniline?
The IUPAC name of 2,4,6-triethynyl-N-methylaniline (CID 87452039) is 2,4,6-triethynyl-N-methylaniline.
What is the SMILES notation for 2,4,6-triethynyl-N-methylaniline?
The canonical SMILES for 2,4,6-triethynyl-N-methylaniline is C#Cc1cc(C#C)c(NC)c(C#C)c1.
What is the InChIKey of 2,4,6-triethynyl-N-methylaniline?
The InChIKey is AQUZIWTUXKFXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N/c1-5-10-8-11(6-2)13(14-4)12(7-3)9-10/h1-3,8-9,14H,4H3.
What are the key properties of 2,4,6-triethynyl-N-methylaniline?
2,4,6-triethynyl-N-methylaniline has a molecular weight of 179.22 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triethynyl-N-methylaniline is sourced from PubChem (CID 87452039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).