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

C18H28BNO3 — CID 59392786

IUPAC4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CN1CCOCC1
InChIInChI=1S/C18H28BNO3/c1-14-12-16(19-22-17(2,3)18(4,5)23-19)7-6-15(14)13-20-8-10-21-11-9-20/h6-7,12H,8-11,13H2,1-5H3
InChIKeyZHABUXXFWGRHPA-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.13
Rot. Bonds3

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

4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine (PubChem CID 59392786) has the molecular formula C18H28BNO3 and a molecular weight of 317.24 g/mol. Its IUPAC name is 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
PubChem CID59392786
Molecular FormulaC18H28BNO3
Molecular Weight317.24 g/mol
Exact Mass317.22
IUPAC Name4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CN1CCOCC1
InChIInChI=1S/C18H28BNO3/c1-14-12-16(19-22-17(2,3)18(4,5)23-19)7-6-15(14)13-20-8-10-21-11-9-20/h6-7,12H,8-11,13H2,1-5H3
InChIKeyZHABUXXFWGRHPA-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 169422713
2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 169422693
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine
CID 169422723
3,3-difluoro-1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 169422678
3-methyl-4-(morpholin-4-ylmethyl)benzene-1,2-diamine
CID 23441207
3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 70958583
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfinate
CID 174776083
1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 158521413
4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 175593108
ethane;4-[(2-methylphenyl)methyl]morpholine
CID 142083627
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine (CID 59392786) is 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CN1CCOCC1.
What is the InChIKey of 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The InChIKey is ZHABUXXFWGRHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO3/c1-14-12-16(19-22-17(2,3)18(4,5)23-19)7-6-15(14)13-20-8-10-21-11-9-20/h6-7,12H,8-11,13H2,1-5H3.
What are the key properties of 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine has a molecular weight of 317.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine is sourced from PubChem (CID 59392786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).