3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C15H22BBrN2O2 — CID 170815378

About 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170815378) has the molecular formula C15H22BBrN2O2 and a molecular weight of 353.07 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

• Compound Name: 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
• PubChem CID: 170815378
• Molecular Formula: C15H22BBrN2O2
• Molecular Weight: 353.07 g/mol
• Exact Mass: 352.10
• IUPAC Name: 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
• SMILES: CNCC(=Cc1ccc(Br)cn1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C15H22BBrN2O2/c1-14(2)15(3,4)21-16(20-14)11(9-18-5)8-13-7-6-12(17)10-19-13/h6-8,10,18H,9H2,1-5H3
• InChIKey: XSMCHQWYQFZYNC-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.07
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The IUPAC name of 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170815378) is 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The canonical SMILES for 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CNCC(=Cc1ccc(Br)cn1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The InChIKey is XSMCHQWYQFZYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BBrN2O2/c1-14(2)15(3,4)21-16(20-14)11(9-18-5)8-13-7-6-12(17)10-19-13/h6-8,10,18H,9H2,1-5H3.

What are the key properties of 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 353.07 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170815378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).