3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine

C11H15BrN2 — CID 106875917

IUPAC3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine
SMILESC=CCC(C)Nc1nccc(C)c1Br
InChIInChI=1S/C11H15BrN2/c1-4-5-9(3)14-11-10(12)8(2)6-7-13-11/h4,6-7,9H,1,5H2,2-3H3,(H,13,14)
InChIKeyNDBIUZDZTAAPOX-UHFFFAOYSA-N
MW255.16 g/mol
LogP3.53
Rot. Bonds4

About 3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine

3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine (PubChem CID 106875917) has the molecular formula C11H15BrN2 and a molecular weight of 255.16 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine.

Molecular Properties

Compound Name3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine
PubChem CID106875917
Molecular FormulaC11H15BrN2
Molecular Weight255.16 g/mol
Exact Mass254.04
IUPAC Name3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine
SMILESC=CCC(C)Nc1nccc(C)c1Br
InChIInChI=1S/C11H15BrN2/c1-4-5-9(3)14-11-10(12)8(2)6-7-13-11/h4,6-7,9H,1,5H2,2-3H3,(H,13,14)
InChIKeyNDBIUZDZTAAPOX-UHFFFAOYSA-N
XLogP3.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine?
The IUPAC name of 3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine (CID 106875917) is 3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine.
What is the SMILES notation for 3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine?
The canonical SMILES for 3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine is C=CCC(C)Nc1nccc(C)c1Br.
What is the InChIKey of 3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine?
The InChIKey is NDBIUZDZTAAPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2/c1-4-5-9(3)14-11-10(12)8(2)6-7-13-11/h4,6-7,9H,1,5H2,2-3H3,(H,13,14).
What are the key properties of 3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine?
3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine has a molecular weight of 255.16 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-pent-4-en-2-ylpyridin-2-amine is sourced from PubChem (CID 106875917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).