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

C16H21BN2O2 — CID 71755791

IUPAC1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
SMILESCC1(C)OB(c2cccc(Cn3ccnc3)c2)OC1(C)C
InChIInChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-7-5-6-13(10-14)11-19-9-8-18-12-19/h5-10,12H,11H2,1-4H3
InChIKeyFGGDEKJYKHIKDP-UHFFFAOYSA-N
MW284.17 g/mol
LogP2.23
Rot. Bonds3

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

1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole (PubChem CID 71755791) has the molecular formula C16H21BN2O2 and a molecular weight of 284.17 g/mol. Its IUPAC name is 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
PubChem CID71755791
Molecular FormulaC16H21BN2O2
Molecular Weight284.17 g/mol
Exact Mass284.17
IUPAC Name1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
SMILESCC1(C)OB(c2cccc(Cn3ccnc3)c2)OC1(C)C
InChIInChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-7-5-6-13(10-14)11-19-9-8-18-12-19/h5-10,12H,11H2,1-4H3
InChIKeyFGGDEKJYKHIKDP-UHFFFAOYSA-N
XLogP2.23
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 52.23
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-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole
CID 139207846
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole
CID 157407831
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
CID 113249412
1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 11231398
3-(imidazol-1-ylmethyl)benzaldehyde
CID 10397537
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
CID 113249592
4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one
CID 90831655
3-(imidazol-1-ylmethyl)-N-(1-pyridin-3-ylethyl)aniline
CID 43737857

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
The IUPAC name of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole (CID 71755791) is 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole.
What is the SMILES notation for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
The canonical SMILES for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole is CC1(C)OB(c2cccc(Cn3ccnc3)c2)OC1(C)C.
What is the InChIKey of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
The InChIKey is FGGDEKJYKHIKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-7-5-6-13(10-14)11-19-9-8-18-12-19/h5-10,12H,11H2,1-4H3.
What are the key properties of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole?
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole has a molecular weight of 284.17 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole is sourced from PubChem (CID 71755791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).