2-ethynyl-5-(2-ethynylphenyl)aniline

C16H11N — CID 86597915

IUPAC2-ethynyl-5-(2-ethynylphenyl)aniline
SMILESC#Cc1ccc(-c2ccccc2C#C)cc1N
InChIInChI=1S/C16H11N/c1-3-12-7-5-6-8-15(12)14-10-9-13(4-2)16(17)11-14/h1-2,5-11H,17H2
InChIKeyUUGVFSVUROXAIJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.90
Rot. Bonds1

About 2-ethynyl-5-(2-ethynylphenyl)aniline

2-ethynyl-5-(2-ethynylphenyl)aniline (PubChem CID 86597915) has the molecular formula C16H11N and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-ethynyl-5-(2-ethynylphenyl)aniline.

Molecular Properties

Compound Name2-ethynyl-5-(2-ethynylphenyl)aniline
PubChem CID86597915
Molecular FormulaC16H11N
Molecular Weight217.27 g/mol
Exact Mass217.09
IUPAC Name2-ethynyl-5-(2-ethynylphenyl)aniline
SMILESC#Cc1ccc(-c2ccccc2C#C)cc1N
InChIInChI=1S/C16H11N/c1-3-12-7-5-6-8-15(12)14-10-9-13(4-2)16(17)11-14/h1-2,5-11H,17H2
InChIKeyUUGVFSVUROXAIJ-UHFFFAOYSA-N
XLogP2.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-(2-ethynylphenyl)aniline?
The IUPAC name of 2-ethynyl-5-(2-ethynylphenyl)aniline (CID 86597915) is 2-ethynyl-5-(2-ethynylphenyl)aniline.
What is the SMILES notation for 2-ethynyl-5-(2-ethynylphenyl)aniline?
The canonical SMILES for 2-ethynyl-5-(2-ethynylphenyl)aniline is C#Cc1ccc(-c2ccccc2C#C)cc1N.
What is the InChIKey of 2-ethynyl-5-(2-ethynylphenyl)aniline?
The InChIKey is UUGVFSVUROXAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N/c1-3-12-7-5-6-8-15(12)14-10-9-13(4-2)16(17)11-14/h1-2,5-11H,17H2.
What are the key properties of 2-ethynyl-5-(2-ethynylphenyl)aniline?
2-ethynyl-5-(2-ethynylphenyl)aniline has a molecular weight of 217.27 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-(2-ethynylphenyl)aniline is sourced from PubChem (CID 86597915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).