[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid

C12H19BN2O3 — CID 142785031

IUPAC[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
SMILESCN1CCN(Cc2cccc(OB(O)O)c2)CC1
InChIInChI=1S/C12H19BN2O3/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)18-13(16)17/h2-4,9,16-17H,5-8,10H2,1H3
InChIKeyKQSPADHLMMGYBG-UHFFFAOYSA-N
MW250.11 g/mol
LogP-0.22
Rot. Bonds4

About [3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid

[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid (PubChem CID 142785031) has the molecular formula C12H19BN2O3 and a molecular weight of 250.11 g/mol. Its IUPAC name is [3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
PubChem CID142785031
Molecular FormulaC12H19BN2O3
Molecular Weight250.11 g/mol
Exact Mass250.15
IUPAC Name[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
SMILESCN1CCN(Cc2cccc(OB(O)O)c2)CC1
InChIInChI=1S/C12H19BN2O3/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)18-13(16)17/h2-4,9,16-17H,5-8,10H2,1H3
InChIKeyKQSPADHLMMGYBG-UHFFFAOYSA-N
XLogP-0.22
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785030
[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142762161
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
CID 54971146
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide
CID 82135769
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium
CID 58832495
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid (CID 142785031) is [3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid is CN1CCN(Cc2cccc(OB(O)O)c2)CC1.
What is the InChIKey of [3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is KQSPADHLMMGYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O3/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)18-13(16)17/h2-4,9,16-17H,5-8,10H2,1H3.
What are the key properties of [3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid?
[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 250.11 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 142785031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).