6-bromo-N-hex-1-yn-3-ylpyridin-2-amine

C11H13BrN2 — CID 106232839

IUPAC6-bromo-N-hex-1-yn-3-ylpyridin-2-amine
SMILESC#CC(CCC)Nc1cccc(Br)n1
InChIInChI=1S/C11H13BrN2/c1-3-6-9(4-2)13-11-8-5-7-10(12)14-11/h2,5,7-9H,3,6H2,1H3,(H,13,14)
InChIKeyJNHHERRNXBRNHO-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.06
Rot. Bonds4

About 6-bromo-N-hex-1-yn-3-ylpyridin-2-amine

6-bromo-N-hex-1-yn-3-ylpyridin-2-amine (PubChem CID 106232839) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 6-bromo-N-hex-1-yn-3-ylpyridin-2-amine.

Molecular Properties

Compound Name6-bromo-N-hex-1-yn-3-ylpyridin-2-amine
PubChem CID106232839
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name6-bromo-N-hex-1-yn-3-ylpyridin-2-amine
SMILESC#CC(CCC)Nc1cccc(Br)n1
InChIInChI=1S/C11H13BrN2/c1-3-6-9(4-2)13-11-8-5-7-10(12)14-11/h2,5,7-9H,3,6H2,1H3,(H,13,14)
InChIKeyJNHHERRNXBRNHO-UHFFFAOYSA-N
XLogP3.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.06
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-N-hex-1-yn-3-ylpyridin-2-amine?
The IUPAC name of 6-bromo-N-hex-1-yn-3-ylpyridin-2-amine (CID 106232839) is 6-bromo-N-hex-1-yn-3-ylpyridin-2-amine.
What is the SMILES notation for 6-bromo-N-hex-1-yn-3-ylpyridin-2-amine?
The canonical SMILES for 6-bromo-N-hex-1-yn-3-ylpyridin-2-amine is C#CC(CCC)Nc1cccc(Br)n1.
What is the InChIKey of 6-bromo-N-hex-1-yn-3-ylpyridin-2-amine?
The InChIKey is JNHHERRNXBRNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-3-6-9(4-2)13-11-8-5-7-10(12)14-11/h2,5,7-9H,3,6H2,1H3,(H,13,14).
What are the key properties of 6-bromo-N-hex-1-yn-3-ylpyridin-2-amine?
6-bromo-N-hex-1-yn-3-ylpyridin-2-amine has a molecular weight of 253.14 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-hex-1-yn-3-ylpyridin-2-amine is sourced from PubChem (CID 106232839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).