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

C18H29BN2O2 — CID 141040642

IUPAC1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine
SMILESCC1(C)OB(c2ccc(CCN3CCNCC3)cc2)OC1(C)C
InChIInChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-7-5-15(6-8-16)9-12-21-13-10-20-11-14-21/h5-8,20H,9-14H2,1-4H3
InChIKeyHXGULKVUAUBFHG-UHFFFAOYSA-N
MW316.25 g/mol
LogP1.43
Rot. Bonds4

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

1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine (PubChem CID 141040642) has the molecular formula C18H29BN2O2 and a molecular weight of 316.25 g/mol. Its IUPAC name is 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine
PubChem CID141040642
Molecular FormulaC18H29BN2O2
Molecular Weight316.25 g/mol
Exact Mass316.23
IUPAC Name1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine
SMILESCC1(C)OB(c2ccc(CCN3CCNCC3)cc2)OC1(C)C
InChIInChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-7-5-15(6-8-16)9-12-21-13-10-20-11-14-21/h5-8,20H,9-14H2,1-4H3
InChIKeyHXGULKVUAUBFHG-UHFFFAOYSA-N
XLogP1.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 13168364
1-Methyl-4-{[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
CID 11023499
1-{[4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidine
CID 18525779
4-((4-Methylpiperazin-1-yl)methyl)phenylboronic acid pinacol ester
CID 46739039
1-Methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperazine
CID 46739725
Tert-butyl(((4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl))amine
CID 56737687
4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperidine hydrochloride
CID 86717372
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 165985679
1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperidine
CID 16414184
4-(Cyclohexyl)aminomethyl phenyl boronic acid pinacol ester
CID 71306493
1-{[3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperidin-1-ium chloride
CID 71306593
Propyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
CID 137951537

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine?
The IUPAC name of 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine (CID 141040642) is 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine?
The canonical SMILES for 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine is CC1(C)OB(c2ccc(CCN3CCNCC3)cc2)OC1(C)C.
What is the InChIKey of 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine?
The InChIKey is HXGULKVUAUBFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-7-5-15(6-8-16)9-12-21-13-10-20-11-14-21/h5-8,20H,9-14H2,1-4H3.
What are the key properties of 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine?
1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine has a molecular weight of 316.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine is sourced from PubChem (CID 141040642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).