[4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride

C12H19BClNO2 — CID 56773619

IUPAC[4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride
SMILESCl.OB(O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C12H18BNO2.ClH/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14;/h4-7,15-16H,1-3,8-10H2;1H
InChIKeyTYCJJRQXPDMXAU-UHFFFAOYSA-N
MW255.55 g/mol
LogP0.77
Rot. Bonds3

About [4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride

[4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride (PubChem CID 56773619) has the molecular formula C12H19BClNO2 and a molecular weight of 255.55 g/mol. Its IUPAC name is [4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride
PubChem CID56773619
Molecular FormulaC12H19BClNO2
Molecular Weight255.55 g/mol
Exact Mass255.12
IUPAC Name[4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride
SMILESCl.OB(O)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C12H18BNO2.ClH/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14;/h4-7,15-16H,1-3,8-10H2;1H
InChIKeyTYCJJRQXPDMXAU-UHFFFAOYSA-N
XLogP0.77
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.55
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid
CID 62932300
[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid
CID 54971095
[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 62966668
[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54971109
[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970577
1-[(4-methylphenyl)methyl]azepane
CID 3951815
4-(piperidin-1-ylmethyl)benzenethiol
CID 46785612
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]boronic acid
CID 75485818
1-benzylazepane
CID 10954328
1-[[4-(bromomethyl)phenyl]methyl]piperidine;hydrobromide
CID 163358516
(4-piperidin-1-ylphenyl)boronic acid;hydrochloride
CID 44754903

Frequently Asked Questions

What is the IUPAC name of [4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride?
The IUPAC name of [4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride (CID 56773619) is [4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride.
What is the SMILES notation for [4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride?
The canonical SMILES for [4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride is Cl.OB(O)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of [4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride?
The InChIKey is TYCJJRQXPDMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2.ClH/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14;/h4-7,15-16H,1-3,8-10H2;1H.
What are the key properties of [4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride?
[4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride has a molecular weight of 255.55 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 56773619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).