3-chloro-2-(2-cyclohexylethynyl)aniline

C14H16ClN — CID 57102650

IUPAC3-chloro-2-(2-cyclohexylethynyl)aniline
SMILESNc1cccc(Cl)c1C#CC1CCCCC1
InChIInChI=1S/C14H16ClN/c15-13-7-4-8-14(16)12(13)10-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,16H2
InChIKeySXAVWRWVSGKCTP-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.85
Rot. Bonds

About 3-chloro-2-(2-cyclohexylethynyl)aniline

3-chloro-2-(2-cyclohexylethynyl)aniline (PubChem CID 57102650) has the molecular formula C14H16ClN and a molecular weight of 233.74 g/mol. Its IUPAC name is 3-chloro-2-(2-cyclohexylethynyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(2-cyclohexylethynyl)aniline
PubChem CID57102650
Molecular FormulaC14H16ClN
Molecular Weight233.74 g/mol
Exact Mass233.10
IUPAC Name3-chloro-2-(2-cyclohexylethynyl)aniline
SMILESNc1cccc(Cl)c1C#CC1CCCCC1
InChIInChI=1S/C14H16ClN/c15-13-7-4-8-14(16)12(13)10-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,16H2
InChIKeySXAVWRWVSGKCTP-UHFFFAOYSA-N
XLogP3.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.85
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 3-chloro-2-(2-cyclohexylethynyl)aniline?
The IUPAC name of 3-chloro-2-(2-cyclohexylethynyl)aniline (CID 57102650) is 3-chloro-2-(2-cyclohexylethynyl)aniline.
What is the SMILES notation for 3-chloro-2-(2-cyclohexylethynyl)aniline?
The canonical SMILES for 3-chloro-2-(2-cyclohexylethynyl)aniline is Nc1cccc(Cl)c1C#CC1CCCCC1.
What is the InChIKey of 3-chloro-2-(2-cyclohexylethynyl)aniline?
The InChIKey is SXAVWRWVSGKCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN/c15-13-7-4-8-14(16)12(13)10-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,16H2.
What are the key properties of 3-chloro-2-(2-cyclohexylethynyl)aniline?
3-chloro-2-(2-cyclohexylethynyl)aniline has a molecular weight of 233.74 g/mol, XLogP of 3.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-cyclohexylethynyl)aniline is sourced from PubChem (CID 57102650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).