(4-methylpiperazin-1-yl)boronic acid

C5H13BN2O2 — CID 171614909

IUPAC(4-methylpiperazin-1-yl)boronic acid
SMILESCN1CCN(B(O)O)CC1
InChIInChI=1S/C5H13BN2O2/c1-7-2-4-8(5-3-7)6(9)10/h9-10H,2-5H2,1H3
InChIKeyYKYDVNGTHFDFOS-UHFFFAOYSA-N
MW143.98 g/mol
LogP-1.80
Rot. Bonds1

About (4-methylpiperazin-1-yl)boronic acid

(4-methylpiperazin-1-yl)boronic acid (PubChem CID 171614909) has the molecular formula C5H13BN2O2 and a molecular weight of 143.98 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)boronic acid.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)boronic acid
PubChem CID171614909
Molecular FormulaC5H13BN2O2
Molecular Weight143.98 g/mol
Exact Mass144.11
IUPAC Name(4-methylpiperazin-1-yl)boronic acid
SMILESCN1CCN(B(O)O)CC1
InChIInChI=1S/C5H13BN2O2/c1-7-2-4-8(5-3-7)6(9)10/h9-10H,2-5H2,1H3
InChIKeyYKYDVNGTHFDFOS-UHFFFAOYSA-N
XLogP-1.80
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.98
LogP ≤ 5-1.80
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

1,4-dimethylpiperazine;ethane
CID 91292414
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794
sulfuric acid;1,4,7-trimethyl-1,4,7-triazonane
CID 67593861
ethane;1-hydroxy-4-methylpiperazine
CID 142974106
1,4-dimethylpiperazine;iron(5+);pentacyanide
CID 88790382
1-(4-methylpiperazin-1-yl)ethanone
CID 550758
1,4,7-trimethyl-10-[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)ethyl]-1,4,7,10-tetrazacyclododecane
CID 21130153
4-methylthiomorpholine
CID 523249
1,4-dimethylpiperazine;ethane;1-methylpiperidine
CID 170707096
bis(1,4-dimethylpiperazine);ethane;tris(1-methylpiperidine)
CID 157233170
1,4-dimethyl-1,4-diazecane;ethane
CID 143609892

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)boronic acid?
The IUPAC name of (4-methylpiperazin-1-yl)boronic acid (CID 171614909) is (4-methylpiperazin-1-yl)boronic acid.
What is the SMILES notation for (4-methylpiperazin-1-yl)boronic acid?
The canonical SMILES for (4-methylpiperazin-1-yl)boronic acid is CN1CCN(B(O)O)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)boronic acid?
The InChIKey is YKYDVNGTHFDFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13BN2O2/c1-7-2-4-8(5-3-7)6(9)10/h9-10H,2-5H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)boronic acid?
(4-methylpiperazin-1-yl)boronic acid has a molecular weight of 143.98 g/mol, XLogP of -1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)boronic acid is sourced from PubChem (CID 171614909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).