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

C18H29BN2O2 — CID 46739725

IUPAC1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
SMILESCN1CCN(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-8-6-7-15(13-16)14-21-11-9-20(5)10-12-21/h6-8,13H,9-12,14H2,1-5H3
InChIKeyPESZAXRJFGLGTR-UHFFFAOYSA-N
MW316.25 g/mol
LogP1.73
Rot. Bonds3

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

1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (PubChem CID 46739725) has the molecular formula C18H29BN2O2 and a molecular weight of 316.25 g/mol. Its IUPAC name is 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
PubChem CID46739725
Molecular FormulaC18H29BN2O2
Molecular Weight316.25 g/mol
Exact Mass316.23
IUPAC Name1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
SMILESCN1CCN(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-8-6-7-15(13-16)14-21-11-9-20(5)10-12-21/h6-8,13H,9-12,14H2,1-5H3
InChIKeyPESZAXRJFGLGTR-UHFFFAOYSA-N
XLogP1.73
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 51.73
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-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (CID 46739725) is 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is CN1CCN(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1.
What is the InChIKey of 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The InChIKey is PESZAXRJFGLGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-8-6-7-15(13-16)14-21-11-9-20(5)10-12-21/h6-8,13H,9-12,14H2,1-5H3.
What are the key properties of 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine has a molecular weight of 316.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 46739725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).