[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid

C13H21BN2O2 — CID 54971095

IUPAC[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid
SMILESCCN1CCN(Cc2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C13H21BN2O2/c1-2-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18/h3-6,17-18H,2,7-11H2,1H3
InChIKeyPOHAFGQAIGIQLG-UHFFFAOYSA-N
MW248.14 g/mol
LogP-0.50
Rot. Bonds4

About [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid

[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid (PubChem CID 54971095) has the molecular formula C13H21BN2O2 and a molecular weight of 248.14 g/mol. Its IUPAC name is [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid
PubChem CID54971095
Molecular FormulaC13H21BN2O2
Molecular Weight248.14 g/mol
Exact Mass248.17
IUPAC Name[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid
SMILESCCN1CCN(Cc2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C13H21BN2O2/c1-2-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18/h3-6,17-18H,2,7-11H2,1H3
InChIKeyPOHAFGQAIGIQLG-UHFFFAOYSA-N
XLogP-0.50
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]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

[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54971109
[4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride
CID 56773619
[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 62966668
[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970577
[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid
CID 62932300
1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane
CID 176994919
N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 782564
ethane;1-ethyl-4-[[4-(methoxymethyl)phenyl]methyl]piperazine
CID 155582592
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 82166048
ethane;1-[[4-(ethoxymethyl)phenyl]methyl]-4-ethylpiperazine
CID 154684379
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,3-dimethylguanidine
CID 110915941
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62419565

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid (CID 54971095) is [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid is CCN1CCN(Cc2ccc(B(O)O)cc2)CC1.
What is the InChIKey of [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is POHAFGQAIGIQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O2/c1-2-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18/h3-6,17-18H,2,7-11H2,1H3.
What are the key properties of [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid?
[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 248.14 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54971095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).