azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane

C17H26BBrN2O2 — CID 159565989

IUPACazane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
SMILESBrc1ccccc1.CC1OB(c2ccccc2)OC1(C)C.N.N
InChIInChI=1S/C11H15BO2.C6H5Br.2H3N/c1-9-11(2,3)14-12(13-9)10-7-5-4-6-8-10;7-6-4-2-1-3-5-6;;/h4-9H,1-3H3;1-5H;2*1H3
InChIKeyAFFCISNJMWWZLD-UHFFFAOYSA-N
MW381.12 g/mol
LogP4.37
Rot. Bonds1

About azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane

azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane (PubChem CID 159565989) has the molecular formula C17H26BBrN2O2 and a molecular weight of 381.12 g/mol. Its IUPAC name is azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameazane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
PubChem CID159565989
Molecular FormulaC17H26BBrN2O2
Molecular Weight381.12 g/mol
Exact Mass380.13
IUPAC Nameazane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
SMILESBrc1ccccc1.CC1OB(c2ccccc2)OC1(C)C.N.N
InChIInChI=1S/C11H15BO2.C6H5Br.2H3N/c1-9-11(2,3)14-12(13-9)10-7-5-4-6-8-10;7-6-4-2-1-3-5-6;;/h4-9H,1-3H3;1-5H;2*1H3
InChIKeyAFFCISNJMWWZLD-UHFFFAOYSA-N
XLogP4.37
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.12
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane?
The IUPAC name of azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane (CID 159565989) is azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane.
What is the SMILES notation for azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane?
The canonical SMILES for azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane is Brc1ccccc1.CC1OB(c2ccccc2)OC1(C)C.N.N.
What is the InChIKey of azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane?
The InChIKey is AFFCISNJMWWZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO2.C6H5Br.2H3N/c1-9-11(2,3)14-12(13-9)10-7-5-4-6-8-10;7-6-4-2-1-3-5-6;;/h4-9H,1-3H3;1-5H;2*1H3.
What are the key properties of azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane?
azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane has a molecular weight of 381.12 g/mol, XLogP of 4.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159565989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).