1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole

C20H29BN2O2 — CID 123200610

IUPAC1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole
SMILESCCCCC1(C)OB(c2ccc(Cn3ccnc3C)cc2)OC1(C)C
InChIInChI=1S/C20H29BN2O2/c1-6-7-12-20(5)19(3,4)24-21(25-20)18-10-8-17(9-11-18)15-23-14-13-22-16(23)2/h8-11,13-14H,6-7,12,15H2,1-5H3
InChIKeyIIFOFZPMCBBVOG-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.71
Rot. Bonds6

About 1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole

1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole (PubChem CID 123200610) has the molecular formula C20H29BN2O2 and a molecular weight of 340.28 g/mol. Its IUPAC name is 1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole.

Molecular Properties

Compound Name1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole
PubChem CID123200610
Molecular FormulaC20H29BN2O2
Molecular Weight340.28 g/mol
Exact Mass340.23
IUPAC Name1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole
SMILESCCCCC1(C)OB(c2ccc(Cn3ccnc3C)cc2)OC1(C)C
InChIInChI=1S/C20H29BN2O2/c1-6-7-12-20(5)19(3,4)24-21(25-20)18-10-8-17(9-11-18)15-23-14-13-22-16(23)2/h8-11,13-14H,6-7,12,15H2,1-5H3
InChIKeyIIFOFZPMCBBVOG-UHFFFAOYSA-N
XLogP3.71
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.71
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 1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole?
The IUPAC name of 1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole (CID 123200610) is 1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole.
What is the SMILES notation for 1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole?
The canonical SMILES for 1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole is CCCCC1(C)OB(c2ccc(Cn3ccnc3C)cc2)OC1(C)C.
What is the InChIKey of 1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole?
The InChIKey is IIFOFZPMCBBVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BN2O2/c1-6-7-12-20(5)19(3,4)24-21(25-20)18-10-8-17(9-11-18)15-23-14-13-22-16(23)2/h8-11,13-14H,6-7,12,15H2,1-5H3.
What are the key properties of 1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole?
1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole has a molecular weight of 340.28 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole is sourced from PubChem (CID 123200610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).