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

C17H27BClNO2 — CID 86717372

IUPAC4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
SMILESCC1(C)OB(c2ccc(C3CCNCC3)cc2)OC1(C)C.Cl
InChIInChI=1S/C17H26BNO2.ClH/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;/h5-8,14,19H,9-12H2,1-4H3;1H
InChIKeyZDTFTNOEDGNRNF-UHFFFAOYSA-N
MW323.67 g/mol
LogP2.87
Rot. Bonds2

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

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride (PubChem CID 86717372) has the molecular formula C17H27BClNO2 and a molecular weight of 323.67 g/mol. Its IUPAC name is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
PubChem CID86717372
Molecular FormulaC17H27BClNO2
Molecular Weight323.67 g/mol
Exact Mass323.18
IUPAC Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
SMILESCC1(C)OB(c2ccc(C3CCNCC3)cc2)OC1(C)C.Cl
InChIInChI=1S/C17H26BNO2.ClH/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;/h5-8,14,19H,9-12H2,1-4H3;1H
InChIKeyZDTFTNOEDGNRNF-UHFFFAOYSA-N
XLogP2.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.67
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride?
The IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride (CID 86717372) is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride.
What is the SMILES notation for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride?
The canonical SMILES for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride is CC1(C)OB(c2ccc(C3CCNCC3)cc2)OC1(C)C.Cl.
What is the InChIKey of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride?
The InChIKey is ZDTFTNOEDGNRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO2.ClH/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;/h5-8,14,19H,9-12H2,1-4H3;1H.
What are the key properties of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride?
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride has a molecular weight of 323.67 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride is sourced from PubChem (CID 86717372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).