6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine

C13H15BrN2 — CID 90184777

IUPAC6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine
SMILESNc1ccc(Br)nc1C#CC1CCCCC1
InChIInChI=1S/C13H15BrN2/c14-13-9-7-11(15)12(16-13)8-6-10-4-2-1-3-5-10/h7,9-10H,1-5,15H2
InChIKeyZOEJCEVTRLNQST-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.36
Rot. Bonds

About 6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine

6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine (PubChem CID 90184777) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine.

Molecular Properties

Compound Name6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine
PubChem CID90184777
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine
SMILESNc1ccc(Br)nc1C#CC1CCCCC1
InChIInChI=1S/C13H15BrN2/c14-13-9-7-11(15)12(16-13)8-6-10-4-2-1-3-5-10/h7,9-10H,1-5,15H2
InChIKeyZOEJCEVTRLNQST-UHFFFAOYSA-N
XLogP3.36
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine?
The IUPAC name of 6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine (CID 90184777) is 6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine.
What is the SMILES notation for 6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine?
The canonical SMILES for 6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine is Nc1ccc(Br)nc1C#CC1CCCCC1.
What is the InChIKey of 6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine?
The InChIKey is ZOEJCEVTRLNQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c14-13-9-7-11(15)12(16-13)8-6-10-4-2-1-3-5-10/h7,9-10H,1-5,15H2.
What are the key properties of 6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine?
6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine has a molecular weight of 279.18 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine is sourced from PubChem (CID 90184777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).