4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine

C15H22BBrN2O3 — CID 170854727

IUPAC4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
SMILESCC1(C)OB(c2cc(N3CCOCC3)ncc2Br)OC1(C)C
InChIInChI=1S/C15H22BBrN2O3/c1-14(2)15(3,4)22-16(21-14)11-9-13(18-10-12(11)17)19-5-7-20-8-6-19/h9-10H,5-8H2,1-4H3
InChIKeyZSFLLXCWLIGPIG-UHFFFAOYSA-N
MW369.07 g/mol
LogP1.98
Rot. Bonds2

About 4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine

4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine (PubChem CID 170854727) has the molecular formula C15H22BBrN2O3 and a molecular weight of 369.07 g/mol. Its IUPAC name is 4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
PubChem CID170854727
Molecular FormulaC15H22BBrN2O3
Molecular Weight369.07 g/mol
Exact Mass368.09
IUPAC Name4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
SMILESCC1(C)OB(c2cc(N3CCOCC3)ncc2Br)OC1(C)C
InChIInChI=1S/C15H22BBrN2O3/c1-14(2)15(3,4)22-16(21-14)11-9-13(18-10-12(11)17)19-5-7-20-8-6-19/h9-10H,5-8H2,1-4H3
InChIKeyZSFLLXCWLIGPIG-UHFFFAOYSA-N
XLogP1.98
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.07
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Bromopyridin-2-yl)morpholine
CID 10966724
4-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl)morpholine
CID 2795363
5-Bromo-(2-morpholinoethylamino)pyridine
CID 23438259
4-(3,5-Dibromopyridin-2-yl)morpholine
CID 66545210
2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
CID 2769537
1-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine
CID 2769618
1-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine
CID 16414210
4-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)morpholine
CID 21081661
4-(3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)morpholine
CID 44755180
4-(4-Bromopyridin-2-yl)morpholine
CID 51063918
5-Bromo-N-methyl-N-(oxolan-3-ylmethyl)pyridin-2-amine
CID 71862349
4-(3-Bromopyridin-2-yl)morpholine
CID 16414232

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
The IUPAC name of 4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine (CID 170854727) is 4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine is CC1(C)OB(c2cc(N3CCOCC3)ncc2Br)OC1(C)C.
What is the InChIKey of 4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
The InChIKey is ZSFLLXCWLIGPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BBrN2O3/c1-14(2)15(3,4)22-16(21-14)11-9-13(18-10-12(11)17)19-5-7-20-8-6-19/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine?
4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine has a molecular weight of 369.07 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 170854727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).