[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride

C11H17BCl2N2O2 — CID 91759304

IUPAC[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride
SMILESCl.OB(O)c1ccc(CN2CCNCC2)c(Cl)c1
InChIInChI=1S/C11H16BClN2O2.ClH/c13-11-7-10(12(16)17)2-1-9(11)8-15-5-3-14-4-6-15;/h1-2,7,14,16-17H,3-6,8H2;1H
InChIKeySRLQLYARCOYDAX-UHFFFAOYSA-N
MW290.99 g/mol
LogP-0.15
Rot. Bonds3

About [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride

[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride (PubChem CID 91759304) has the molecular formula C11H17BCl2N2O2 and a molecular weight of 290.99 g/mol. Its IUPAC name is [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride
PubChem CID91759304
Molecular FormulaC11H17BCl2N2O2
Molecular Weight290.99 g/mol
Exact Mass290.08
IUPAC Name[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride
SMILESCl.OB(O)c1ccc(CN2CCNCC2)c(Cl)c1
InChIInChI=1S/C11H16BClN2O2.ClH/c13-11-7-10(12(16)17)2-1-9(11)8-15-5-3-14-4-6-15;/h1-2,7,14,16-17H,3-6,8H2;1H
InChIKeySRLQLYARCOYDAX-UHFFFAOYSA-N
XLogP-0.15
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.99
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride 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

1-[(2-chloro-4-methoxyphenyl)methyl]piperazine
CID 5037695
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine
CID 117395462
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol
CID 123584739
1-[2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117492854
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
CID 117220906
1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 117390064
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
[4-chloro-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]boronic acid
CID 91759297
1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride?
The IUPAC name of [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride (CID 91759304) is [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride.
What is the SMILES notation for [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride?
The canonical SMILES for [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride is Cl.OB(O)c1ccc(CN2CCNCC2)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride?
The InChIKey is SRLQLYARCOYDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BClN2O2.ClH/c13-11-7-10(12(16)17)2-1-9(11)8-15-5-3-14-4-6-15;/h1-2,7,14,16-17H,3-6,8H2;1H.
What are the key properties of [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride?
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride has a molecular weight of 290.99 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 91759304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).