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

C17H26BNO3 — CID 2795578

IUPAC4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
SMILESCC1(C)OB(c2cccc(CN3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-6-14(12-15)13-19-8-10-20-11-9-19/h5-7,12H,8-11,13H2,1-4H3
InChIKeyRCGRLLZELIIKDH-UHFFFAOYSA-N
MW303.21 g/mol
LogP1.82
Rot. Bonds3

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

4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine (PubChem CID 2795578) has the molecular formula C17H26BNO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
PubChem CID2795578
Molecular FormulaC17H26BNO3
Molecular Weight303.21 g/mol
Exact Mass303.20
IUPAC Name4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
SMILESCC1(C)OB(c2cccc(CN3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-6-14(12-15)13-19-8-10-20-11-9-19/h5-7,12H,8-11,13H2,1-4H3
InChIKeyRCGRLLZELIIKDH-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'}

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Related Compounds

13-(Phenylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 130398
10-Benzyl-1,4,7-trioxa-10-azacyclododecane
CID 766194
4-Benzylmorpholine
CID 249546
4-Benzylmorpholine hydrochloride
CID 2849468
2-(Morpholin-4-ylmethyl)benzeneboronic acid
CID 11736160
4-((Morpholino)methyl)phenylboronic acid pinacol ester
CID 2795502
2-(N,N-Dimethylaminomethyl)phenylboronic acid, pinacol ester
CID 46739231
4-[[3,5-Di(propan-2-yl)phenyl]methyl]morpholine
CID 44383946
4-((2-Methylphenyl)methyl)morpholine
CID 782962
4-Benzyl-2,2,6,6-tetramethylmorpholine
CID 12282999
4-Benzyl-4-methylmorpholin-4-ium
CID 16205156
Morpholine, 4-(1-phenylethyl)-
CID 600557

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine (CID 2795578) is 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine is CC1(C)OB(c2cccc(CN3CCOCC3)c2)OC1(C)C.
What is the InChIKey of 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
The InChIKey is RCGRLLZELIIKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-6-14(12-15)13-19-8-10-20-11-9-19/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine?
4-[[3-(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-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine is sourced from PubChem (CID 2795578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).