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

C16H25BN2O2 — CID 68792220

IUPAC2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCC1(C)OB(c2cccc(C3CNCCN3)c2)OC1(C)C
InChIInChI=1S/C16H25BN2O2/c1-15(2)16(3,4)21-17(20-15)13-7-5-6-12(10-13)14-11-18-8-9-19-14/h5-7,10,14,18-19H,8-9,11H2,1-4H3
InChIKeyIVRNYHPIJWGTDR-UHFFFAOYSA-N
MW288.20 g/mol
LogP1.22
Rot. Bonds2

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

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (PubChem CID 68792220) has the molecular formula C16H25BN2O2 and a molecular weight of 288.20 g/mol. Its IUPAC name is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

Molecular Properties

Compound Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
PubChem CID68792220
Molecular FormulaC16H25BN2O2
Molecular Weight288.20 g/mol
Exact Mass288.20
IUPAC Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCC1(C)OB(c2cccc(C3CNCCN3)c2)OC1(C)C
InChIInChI=1S/C16H25BN2O2/c1-15(2)16(3,4)21-17(20-15)13-7-5-6-12(10-13)14-11-18-8-9-19-14/h5-7,10,14,18-19H,8-9,11H2,1-4H3
InChIKeyIVRNYHPIJWGTDR-UHFFFAOYSA-N
XLogP1.22
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 51.22
H-Bond Donors ≤ 52
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 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (CID 68792220) is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.
What is the SMILES notation for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The canonical SMILES for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is CC1(C)OB(c2cccc(C3CNCCN3)c2)OC1(C)C.
What is the InChIKey of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The InChIKey is IVRNYHPIJWGTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O2/c1-15(2)16(3,4)21-17(20-15)13-7-5-6-12(10-13)14-11-18-8-9-19-14/h5-7,10,14,18-19H,8-9,11H2,1-4H3.
What are the key properties of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine has a molecular weight of 288.20 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is sourced from PubChem (CID 68792220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).