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

C16H26BClN2O2 — CID 133055783

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride
SMILESCC1(C)OB(c2ccc(C3CNCCN3)cc2)OC1(C)C.Cl
InChIInChI=1S/C16H25BN2O2.ClH/c1-15(2)16(3,4)21-17(20-15)13-7-5-12(6-8-13)14-11-18-9-10-19-14;/h5-8,14,18-19H,9-11H2,1-4H3;1H
InChIKeyWREOZDFLNPOCRA-UHFFFAOYSA-N
MW324.66 g/mol
LogP1.64
Rot. Bonds2

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

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride (PubChem CID 133055783) has the molecular formula C16H26BClN2O2 and a molecular weight of 324.66 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride
PubChem CID133055783
Molecular FormulaC16H26BClN2O2
Molecular Weight324.66 g/mol
Exact Mass324.18
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride
SMILESCC1(C)OB(c2ccc(C3CNCCN3)cc2)OC1(C)C.Cl
InChIInChI=1S/C16H25BN2O2.ClH/c1-15(2)16(3,4)21-17(20-15)13-7-5-12(6-8-13)14-11-18-9-10-19-14;/h5-8,14,18-19H,9-11H2,1-4H3;1H
InChIKeyWREOZDFLNPOCRA-UHFFFAOYSA-N
XLogP1.64
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.66
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 86717372
2-(4-ethylphenyl)piperazine
CID 45036830
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
(2S)-2-[4-(methoxymethyl)phenyl]piperazine
CID 67928117
2-(1,3-benzodioxol-5-yl)piperazine
CID 2771771
(2R)-2-(4-fluoro-3-methylphenyl)piperazine;hydrochloride
CID 171194333
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine
CID 177227279
2-(4-iodophenyl)piperidine;1-[2-(4-iodophenyl)piperidin-1-yl]ethanone;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-1-yl]ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159213619
2-piperidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 76848408
(3R)-3-[2-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 155744976

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride (CID 133055783) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride is CC1(C)OB(c2ccc(C3CNCCN3)cc2)OC1(C)C.Cl.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride?
The InChIKey is WREOZDFLNPOCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O2.ClH/c1-15(2)16(3,4)21-17(20-15)13-7-5-12(6-8-13)14-11-18-9-10-19-14;/h5-8,14,18-19H,9-11H2,1-4H3;1H.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride has a molecular weight of 324.66 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 133055783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).