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

C19H30BNO3 — CID 169422693

IUPAC2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCOC(C)C1
InChIInChI=1S/C19H30BNO3/c1-14-7-8-17(20-23-18(3,4)19(5,6)24-20)11-16(14)13-21-9-10-22-15(2)12-21/h7-8,11,15H,9-10,12-13H2,1-6H3
InChIKeyGNERWJOVZNROSZ-UHFFFAOYSA-N
MW331.27 g/mol
LogP2.51
Rot. Bonds3

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

2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine (PubChem CID 169422693) has the molecular formula C19H30BNO3 and a molecular weight of 331.27 g/mol. Its IUPAC name is 2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
PubChem CID169422693
Molecular FormulaC19H30BNO3
Molecular Weight331.27 g/mol
Exact Mass331.23
IUPAC Name2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCOC(C)C1
InChIInChI=1S/C19H30BNO3/c1-14-7-8-17(20-23-18(3,4)19(5,6)24-20)11-16(14)13-21-9-10-22-15(2)12-21/h7-8,11,15H,9-10,12-13H2,1-6H3
InChIKeyGNERWJOVZNROSZ-UHFFFAOYSA-N
XLogP2.51
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.51
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 2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The IUPAC name of 2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine (CID 169422693) is 2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine.
What is the SMILES notation for 2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The canonical SMILES for 2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CN1CCOC(C)C1.
What is the InChIKey of 2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The InChIKey is GNERWJOVZNROSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO3/c1-14-7-8-17(20-23-18(3,4)19(5,6)24-20)11-16(14)13-21-9-10-22-15(2)12-21/h7-8,11,15H,9-10,12-13H2,1-6H3.
What are the key properties of 2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine has a molecular weight of 331.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine is sourced from PubChem (CID 169422693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).