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

C11H17BClNO3 — CID 54594099

IUPAC[4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride
SMILESCl.OB(O)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C11H16BNO3.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4,14-15H,5-9H2;1H
InChIKeyWYHUHFLLLSCYEW-UHFFFAOYSA-N
MW257.53 g/mol
LogP-0.38
Rot. Bonds3

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

[4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride (PubChem CID 54594099) has the molecular formula C11H17BClNO3 and a molecular weight of 257.53 g/mol. Its IUPAC name is [4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride
PubChem CID54594099
Molecular FormulaC11H17BClNO3
Molecular Weight257.53 g/mol
Exact Mass257.10
IUPAC Name[4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride
SMILESCl.OB(O)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C11H16BNO3.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4,14-15H,5-9H2;1H
InChIKeyWYHUHFLLLSCYEW-UHFFFAOYSA-N
XLogP-0.38
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.53
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride?
The IUPAC name of [4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride (CID 54594099) is [4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride.
What is the SMILES notation for [4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride?
The canonical SMILES for [4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride is Cl.OB(O)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of [4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride?
The InChIKey is WYHUHFLLLSCYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO3.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4,14-15H,5-9H2;1H.
What are the key properties of [4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride?
[4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride has a molecular weight of 257.53 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(morpholin-4-ylmethyl)phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 54594099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).