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

C26H38BBrN4O4 — CID 158944484

IUPAC4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine
SMILESBrc1cncc(CN2CCOCC2)c1.CC1(C)OB(c2cncc(CN3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C16H25BN2O3.C10H13BrN2O/c1-15(2)16(3,4)22-17(21-15)14-9-13(10-18-11-14)12-19-5-7-20-8-6-19;11-10-5-9(6-12-7-10)8-13-1-3-14-4-2-13/h9-11H,5-8,12H2,1-4H3;5-7H,1-4,8H2
InChIKeyJKQOEYZBZWHLHE-UHFFFAOYSA-N
MW561.33 g/mol
LogP2.89
Rot. Bonds5

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

4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine (PubChem CID 158944484) has the molecular formula C26H38BBrN4O4 and a molecular weight of 561.33 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine
PubChem CID158944484
Molecular FormulaC26H38BBrN4O4
Molecular Weight561.33 g/mol
Exact Mass560.22
IUPAC Name4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine
SMILESBrc1cncc(CN2CCOCC2)c1.CC1(C)OB(c2cncc(CN3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C16H25BN2O3.C10H13BrN2O/c1-15(2)16(3,4)22-17(21-15)14-9-13(10-18-11-14)12-19-5-7-20-8-6-19;11-10-5-9(6-12-7-10)8-13-1-3-14-4-2-13/h9-11H,5-8,12H2,1-4H3;5-7H,1-4,8H2
InChIKeyJKQOEYZBZWHLHE-UHFFFAOYSA-N
XLogP2.89
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine (CID 158944484) is 4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine is Brc1cncc(CN2CCOCC2)c1.CC1(C)OB(c2cncc(CN3CCOCC3)c2)OC1(C)C.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine?
The InChIKey is JKQOEYZBZWHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O3.C10H13BrN2O/c1-15(2)16(3,4)22-17(21-15)14-9-13(10-18-11-14)12-19-5-7-20-8-6-19;11-10-5-9(6-12-7-10)8-13-1-3-14-4-2-13/h9-11H,5-8,12H2,1-4H3;5-7H,1-4,8H2.
What are the key properties of 4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine?
4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine has a molecular weight of 561.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine is sourced from PubChem (CID 158944484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).