4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine

C18H28BNO4 — CID 4625910

IUPAC4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine
SMILESCC1(C)OB(c2ccc(OCCN3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C18H28BNO4/c1-17(2)18(3,4)24-19(23-17)15-5-7-16(8-6-15)22-14-11-20-9-12-21-13-10-20/h5-8H,9-14H2,1-4H3
InChIKeyZHMKOJLQGMTKKB-UHFFFAOYSA-N
MW333.24 g/mol
LogP1.70
Rot. Bonds5

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

4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine (PubChem CID 4625910) has the molecular formula C18H28BNO4 and a molecular weight of 333.24 g/mol. Its IUPAC name is 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine
PubChem CID4625910
Molecular FormulaC18H28BNO4
Molecular Weight333.24 g/mol
Exact Mass333.21
IUPAC Name4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine
SMILESCC1(C)OB(c2ccc(OCCN3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C18H28BNO4/c1-17(2)18(3,4)24-19(23-17)15-5-7-16(8-6-15)22-14-11-20-9-12-21-13-10-20/h5-8H,9-14H2,1-4H3
InChIKeyZHMKOJLQGMTKKB-UHFFFAOYSA-N
XLogP1.70
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine (CID 4625910) is 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine is CC1(C)OB(c2ccc(OCCN3CCOCC3)cc2)OC1(C)C.
What is the InChIKey of 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine?
The InChIKey is ZHMKOJLQGMTKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO4/c1-17(2)18(3,4)24-19(23-17)15-5-7-16(8-6-15)22-14-11-20-9-12-21-13-10-20/h5-8H,9-14H2,1-4H3.
What are the key properties of 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine?
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine has a molecular weight of 333.24 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]morpholine is sourced from PubChem (CID 4625910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).