[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid

C14H23BN2O3 — CID 142785030

IUPAC[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid
SMILESCC(C)N1CCN(Cc2cccc(OB(O)O)c2)CC1
InChIInChI=1S/C14H23BN2O3/c1-12(2)17-8-6-16(7-9-17)11-13-4-3-5-14(10-13)20-15(18)19/h3-5,10,12,18-19H,6-9,11H2,1-2H3
InChIKeyVBLWBPRCZHKHGD-UHFFFAOYSA-N
MW278.16 g/mol
LogP0.56
Rot. Bonds5

About [3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid

[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid (PubChem CID 142785030) has the molecular formula C14H23BN2O3 and a molecular weight of 278.16 g/mol. Its IUPAC name is [3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid
PubChem CID142785030
Molecular FormulaC14H23BN2O3
Molecular Weight278.16 g/mol
Exact Mass278.18
IUPAC Name[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid
SMILESCC(C)N1CCN(Cc2cccc(OB(O)O)c2)CC1
InChIInChI=1S/C14H23BN2O3/c1-12(2)17-8-6-16(7-9-17)11-13-4-3-5-14(10-13)20-15(18)19/h3-5,10,12,18-19H,6-9,11H2,1-2H3
InChIKeyVBLWBPRCZHKHGD-UHFFFAOYSA-N
XLogP0.56
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(4-propan-2-ylpiperazin-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
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62433615
1-[(3-nonylphenyl)methyl]-4-propan-2-ylpiperazine
CID 167109777
N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62433616
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
1-(2-methylpropyl)-4-[(3-phenoxyphenyl)methyl]piperazine
CID 175322181
[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142762161
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
(2R)-1-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 143915546
1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 51086648
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909

Frequently Asked Questions

What is the IUPAC name of [3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid (CID 142785030) is [3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid is CC(C)N1CCN(Cc2cccc(OB(O)O)c2)CC1.
What is the InChIKey of [3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is VBLWBPRCZHKHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O3/c1-12(2)17-8-6-16(7-9-17)11-13-4-3-5-14(10-13)20-15(18)19/h3-5,10,12,18-19H,6-9,11H2,1-2H3.
What are the key properties of [3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid?
[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 278.16 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 142785030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).