N-methyl-N-phenyl-2-(2-phenylethynyl)aniline

C21H17N — CID 45103375

IUPACN-methyl-N-phenyl-2-(2-phenylethynyl)aniline
SMILESCN(c1ccccc1)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C21H17N/c1-22(20-13-6-3-7-14-20)21-15-9-8-12-19(21)17-16-18-10-4-2-5-11-18/h2-15H,1H3
InChIKeyVEQCOOXYNIHWAY-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.85
Rot. Bonds2

About N-methyl-N-phenyl-2-(2-phenylethynyl)aniline

N-methyl-N-phenyl-2-(2-phenylethynyl)aniline (PubChem CID 45103375) has the molecular formula C21H17N and a molecular weight of 283.37 g/mol. Its IUPAC name is N-methyl-N-phenyl-2-(2-phenylethynyl)aniline.

Molecular Properties

Compound NameN-methyl-N-phenyl-2-(2-phenylethynyl)aniline
PubChem CID45103375
Molecular FormulaC21H17N
Molecular Weight283.37 g/mol
Exact Mass283.14
IUPAC NameN-methyl-N-phenyl-2-(2-phenylethynyl)aniline
SMILESCN(c1ccccc1)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C21H17N/c1-22(20-13-6-3-7-14-20)21-15-9-8-12-19(21)17-16-18-10-4-2-5-11-18/h2-15H,1H3
InChIKeyVEQCOOXYNIHWAY-UHFFFAOYSA-N
XLogP4.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
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 N-methyl-N-phenyl-2-(2-phenylethynyl)aniline?
The IUPAC name of N-methyl-N-phenyl-2-(2-phenylethynyl)aniline (CID 45103375) is N-methyl-N-phenyl-2-(2-phenylethynyl)aniline.
What is the SMILES notation for N-methyl-N-phenyl-2-(2-phenylethynyl)aniline?
The canonical SMILES for N-methyl-N-phenyl-2-(2-phenylethynyl)aniline is CN(c1ccccc1)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of N-methyl-N-phenyl-2-(2-phenylethynyl)aniline?
The InChIKey is VEQCOOXYNIHWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N/c1-22(20-13-6-3-7-14-20)21-15-9-8-12-19(21)17-16-18-10-4-2-5-11-18/h2-15H,1H3.
What are the key properties of N-methyl-N-phenyl-2-(2-phenylethynyl)aniline?
N-methyl-N-phenyl-2-(2-phenylethynyl)aniline has a molecular weight of 283.37 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-2-(2-phenylethynyl)aniline is sourced from PubChem (CID 45103375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).