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

C16H21BN2O2 — CID 172644171

IUPAC2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
SMILESCc1cc(-c2ncc[nH]2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BN2O2/c1-11-10-12(14-18-8-9-19-14)6-7-13(11)17-20-15(2,3)16(4,5)21-17/h6-10H,1-5H3,(H,18,19)
InChIKeyMIMIBWAJTJPMLW-UHFFFAOYSA-N
MW284.17 g/mol
LogP2.68
Rot. Bonds2

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

2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole (PubChem CID 172644171) has the molecular formula C16H21BN2O2 and a molecular weight of 284.17 g/mol. Its IUPAC name is 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
PubChem CID172644171
Molecular FormulaC16H21BN2O2
Molecular Weight284.17 g/mol
Exact Mass284.17
IUPAC Name2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
SMILESCc1cc(-c2ncc[nH]2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BN2O2/c1-11-10-12(14-18-8-9-19-14)6-7-13(11)17-20-15(2,3)16(4,5)21-17/h6-10H,1-5H3,(H,18,19)
InChIKeyMIMIBWAJTJPMLW-UHFFFAOYSA-N
XLogP2.68
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)-1H-imidazole
CID 12622727
methyl 3-(1H-imidazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172645036
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
CID 172644599
4-(1H-imidazol-2-yl)benzene-1,2-diamine
CID 19101595
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 66587807
ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401628
2-(4-cyclopropyl-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521522
2-[2-fluoro-4-(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129009656
2-fluoro-5-(1H-imidazol-2-yl)-3-methylpyridine
CID 55266332
2-(3,4-dimethoxyphenyl)-1H-imidazole;dihydrochloride
CID 139785125
[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 75486404

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole?
The IUPAC name of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole (CID 172644171) is 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole.
What is the SMILES notation for 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole?
The canonical SMILES for 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole is Cc1cc(-c2ncc[nH]2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole?
The InChIKey is MIMIBWAJTJPMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O2/c1-11-10-12(14-18-8-9-19-14)6-7-13(11)17-20-15(2,3)16(4,5)21-17/h6-10H,1-5H3,(H,18,19).
What are the key properties of 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole?
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole has a molecular weight of 284.17 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole is sourced from PubChem (CID 172644171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).