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

C17H26BNO3 — CID 2795502

IUPAC4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
SMILESCC1(C)OB(c2ccc(CN3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19/h5-8H,9-13H2,1-4H3
InChIKeyJOIXYIWXEYXHHG-UHFFFAOYSA-N
MW303.21 g/mol
LogP1.82
Rot. Bonds3

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

4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine (PubChem CID 2795502) has the molecular formula C17H26BNO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
PubChem CID2795502
Molecular FormulaC17H26BNO3
Molecular Weight303.21 g/mol
Exact Mass303.20
IUPAC Name4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
SMILESCC1(C)OB(c2ccc(CN3CCOCC3)cc2)OC1(C)C
InChIInChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19/h5-8H,9-13H2,1-4H3
InChIKeyJOIXYIWXEYXHHG-UHFFFAOYSA-N
XLogP1.82
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine (CID 2795502) is 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine is CC1(C)OB(c2ccc(CN3CCOCC3)cc2)OC1(C)C.
What is the InChIKey of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The InChIKey is JOIXYIWXEYXHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19/h5-8H,9-13H2,1-4H3.
What are the key properties of 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine has a molecular weight of 303.21 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine is sourced from PubChem (CID 2795502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).