1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride

C18H30BCl3N2O2 — CID 74889821

IUPAC1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride
SMILESCN1CCN(Cc2ccc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CC1.Cl.Cl
InChIInChI=1S/C18H28BClN2O2.2ClH/c1-17(2)18(3,4)24-19(23-17)16-12-15(20)7-6-14(16)13-22-10-8-21(5)9-11-22;;/h6-7,12H,8-11,13H2,1-5H3;2*1H
InChIKeyGMQNEWLNMRSTOB-UHFFFAOYSA-N
MW423.62 g/mol
LogP3.23
Rot. Bonds3

About 1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride

1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride (PubChem CID 74889821) has the molecular formula C18H30BCl3N2O2 and a molecular weight of 423.62 g/mol. Its IUPAC name is 1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride
PubChem CID74889821
Molecular FormulaC18H30BCl3N2O2
Molecular Weight423.62 g/mol
Exact Mass422.15
IUPAC Name1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride
SMILESCN1CCN(Cc2ccc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CC1.Cl.Cl
InChIInChI=1S/C18H28BClN2O2.2ClH/c1-17(2)18(3,4)24-19(23-17)16-12-15(20)7-6-14(16)13-22-10-8-21(5)9-11-22;;/h6-7,12H,8-11,13H2,1-5H3;2*1H
InChIKeyGMQNEWLNMRSTOB-UHFFFAOYSA-N
XLogP3.23
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.23
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-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride?
The IUPAC name of 1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride (CID 74889821) is 1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride.
What is the SMILES notation for 1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride?
The canonical SMILES for 1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride is CN1CCN(Cc2ccc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CC1.Cl.Cl.
What is the InChIKey of 1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride?
The InChIKey is GMQNEWLNMRSTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BClN2O2.2ClH/c1-17(2)18(3,4)24-19(23-17)16-12-15(20)7-6-14(16)13-22-10-8-21(5)9-11-22;;/h6-7,12H,8-11,13H2,1-5H3;2*1H.
What are the key properties of 1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride?
1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride has a molecular weight of 423.62 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine;dihydrochloride is sourced from PubChem (CID 74889821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).