4-chloro-2-(2-phenylethynyl)aniline

C14H10ClN — CID 44542855

IUPAC4-chloro-2-(2-phenylethynyl)aniline
SMILESNc1ccc(Cl)cc1C#Cc1ccccc1
InChIInChI=1S/C14H10ClN/c15-13-8-9-14(16)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,16H2
InChIKeyJUMNQMVRAKHPJD-UHFFFAOYSA-N
MW227.69 g/mol
LogP3.32
Rot. Bonds

About 4-chloro-2-(2-phenylethynyl)aniline

4-chloro-2-(2-phenylethynyl)aniline (PubChem CID 44542855) has the molecular formula C14H10ClN and a molecular weight of 227.69 g/mol. Its IUPAC name is 4-chloro-2-(2-phenylethynyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(2-phenylethynyl)aniline
PubChem CID44542855
Molecular FormulaC14H10ClN
Molecular Weight227.69 g/mol
Exact Mass227.05
IUPAC Name4-chloro-2-(2-phenylethynyl)aniline
SMILESNc1ccc(Cl)cc1C#Cc1ccccc1
InChIInChI=1S/C14H10ClN/c15-13-8-9-14(16)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,16H2
InChIKeyJUMNQMVRAKHPJD-UHFFFAOYSA-N
XLogP3.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 53.32
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 4-chloro-2-(2-phenylethynyl)aniline?
The IUPAC name of 4-chloro-2-(2-phenylethynyl)aniline (CID 44542855) is 4-chloro-2-(2-phenylethynyl)aniline.
What is the SMILES notation for 4-chloro-2-(2-phenylethynyl)aniline?
The canonical SMILES for 4-chloro-2-(2-phenylethynyl)aniline is Nc1ccc(Cl)cc1C#Cc1ccccc1.
What is the InChIKey of 4-chloro-2-(2-phenylethynyl)aniline?
The InChIKey is JUMNQMVRAKHPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN/c15-13-8-9-14(16)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,16H2.
What are the key properties of 4-chloro-2-(2-phenylethynyl)aniline?
4-chloro-2-(2-phenylethynyl)aniline has a molecular weight of 227.69 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-phenylethynyl)aniline is sourced from PubChem (CID 44542855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).