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

C12H19BN2O3 — CID 142762161

IUPAC[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
SMILESCN1CCN(Cc2ccc(OB(O)O)cc2)CC1
InChIInChI=1S/C12H19BN2O3/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)18-13(16)17/h2-5,16-17H,6-10H2,1H3
InChIKeyUIALYLZNPXMPQB-UHFFFAOYSA-N
MW250.11 g/mol
LogP-0.22
Rot. Bonds4

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

[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid (PubChem CID 142762161) has the molecular formula C12H19BN2O3 and a molecular weight of 250.11 g/mol. Its IUPAC name is [4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
PubChem CID142762161
Molecular FormulaC12H19BN2O3
Molecular Weight250.11 g/mol
Exact Mass250.15
IUPAC Name[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
SMILESCN1CCN(Cc2ccc(OB(O)O)cc2)CC1
InChIInChI=1S/C12H19BN2O3/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)18-13(16)17/h2-5,16-17H,6-10H2,1H3
InChIKeyUIALYLZNPXMPQB-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'}

Analyze [4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785031
[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid
CID 175501708
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
4,13-bis[(4-bromophenyl)methyl]-7,16,21,24-tetramethyl-1,4,7,10,13,16,21,24-octazabicyclo[8.8.8]hexacosane
CID 166072778
[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methanol
CID 126671151
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-methyl-4-[(4-prop-1-en-2-ylphenyl)methyl]piperazine
CID 145147201
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785030

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid (CID 142762161) is [4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid is CN1CCN(Cc2ccc(OB(O)O)cc2)CC1.
What is the InChIKey of [4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is UIALYLZNPXMPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O3/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)18-13(16)17/h2-5,16-17H,6-10H2,1H3.
What are the key properties of [4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid?
[4-[(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 [4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 142762161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).