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

C18H28BNO3 — CID 68572493

IUPAC4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine
SMILESCC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCOCC1
InChIInChI=1S/C18H28BNO3/c1-14(20-10-12-21-13-11-20)15-6-8-16(9-7-15)19-22-17(2,3)18(4,5)23-19/h6-9,14H,10-13H2,1-5H3
InChIKeyRIQMSWOLENZXFK-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.38
Rot. Bonds3

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

4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine (PubChem CID 68572493) has the molecular formula C18H28BNO3 and a molecular weight of 317.24 g/mol. Its IUPAC name is 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine
PubChem CID68572493
Molecular FormulaC18H28BNO3
Molecular Weight317.24 g/mol
Exact Mass317.22
IUPAC Name4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine
SMILESCC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCOCC1
InChIInChI=1S/C18H28BNO3/c1-14(20-10-12-21-13-11-20)15-6-8-16(9-7-15)19-22-17(2,3)18(4,5)23-19/h6-9,14H,10-13H2,1-5H3
InChIKeyRIQMSWOLENZXFK-UHFFFAOYSA-N
XLogP2.38
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine?
The IUPAC name of 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine (CID 68572493) is 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine.
What is the SMILES notation for 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine?
The canonical SMILES for 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine is CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CCOCC1.
What is the InChIKey of 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine?
The InChIKey is RIQMSWOLENZXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO3/c1-14(20-10-12-21-13-11-20)15-6-8-16(9-7-15)19-22-17(2,3)18(4,5)23-19/h6-9,14H,10-13H2,1-5H3.
What are the key properties of 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine?
4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine has a molecular weight of 317.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]morpholine is sourced from PubChem (CID 68572493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).