[2-(aminomethyl)phenyl]boronic acid;hydrochloride

C7H11BClNO2 — CID 46738919

IUPAC[2-(aminomethyl)phenyl]boronic acid;hydrochloride
SMILESCl.NCc1ccccc1B(O)O
InChIInChI=1S/C7H10BNO2.ClH/c9-5-6-3-1-2-4-7(6)8(10)11;/h1-4,10-11H,5,9H2;1H
InChIKeyZNCKJSCNVLQMJK-UHFFFAOYSA-N
MW187.44 g/mol
LogP-0.75
Rot. Bonds2

About [2-(aminomethyl)phenyl]boronic acid;hydrochloride

[2-(aminomethyl)phenyl]boronic acid;hydrochloride (PubChem CID 46738919) has the molecular formula C7H11BClNO2 and a molecular weight of 187.44 g/mol. Its IUPAC name is [2-(aminomethyl)phenyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)phenyl]boronic acid;hydrochloride
PubChem CID46738919
Molecular FormulaC7H11BClNO2
Molecular Weight187.44 g/mol
Exact Mass187.06
IUPAC Name[2-(aminomethyl)phenyl]boronic acid;hydrochloride
SMILESCl.NCc1ccccc1B(O)O
InChIInChI=1S/C7H10BNO2.ClH/c9-5-6-3-1-2-4-7(6)8(10)11;/h1-4,10-11H,5,9H2;1H
InChIKeyZNCKJSCNVLQMJK-UHFFFAOYSA-N
XLogP-0.75
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.44
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)phenyl]boronic acid;hydrochloride?
The IUPAC name of [2-(aminomethyl)phenyl]boronic acid;hydrochloride (CID 46738919) is [2-(aminomethyl)phenyl]boronic acid;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)phenyl]boronic acid;hydrochloride?
The canonical SMILES for [2-(aminomethyl)phenyl]boronic acid;hydrochloride is Cl.NCc1ccccc1B(O)O.
What is the InChIKey of [2-(aminomethyl)phenyl]boronic acid;hydrochloride?
The InChIKey is ZNCKJSCNVLQMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO2.ClH/c9-5-6-3-1-2-4-7(6)8(10)11;/h1-4,10-11H,5,9H2;1H.
What are the key properties of [2-(aminomethyl)phenyl]boronic acid;hydrochloride?
[2-(aminomethyl)phenyl]boronic acid;hydrochloride has a molecular weight of 187.44 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 46738919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).