[3-(aminomethyl)-5-methylphenyl]boronic acid

C8H12BNO2 — CID 86633649

IUPAC[3-(aminomethyl)-5-methylphenyl]boronic acid
SMILESCc1cc(CN)cc(B(O)O)c1
InChIInChI=1S/C8H12BNO2/c1-6-2-7(5-10)4-8(3-6)9(11)12/h2-4,11-12H,5,10H2,1H3
InChIKeyWODJJSGUYMVYQF-UHFFFAOYSA-N
MW165.00 g/mol
LogP-0.87
Rot. Bonds2

About [3-(aminomethyl)-5-methylphenyl]boronic acid

[3-(aminomethyl)-5-methylphenyl]boronic acid (PubChem CID 86633649) has the molecular formula C8H12BNO2 and a molecular weight of 165.00 g/mol. Its IUPAC name is [3-(aminomethyl)-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[3-(aminomethyl)-5-methylphenyl]boronic acid
PubChem CID86633649
Molecular FormulaC8H12BNO2
Molecular Weight165.00 g/mol
Exact Mass165.10
IUPAC Name[3-(aminomethyl)-5-methylphenyl]boronic acid
SMILESCc1cc(CN)cc(B(O)O)c1
InChIInChI=1S/C8H12BNO2/c1-6-2-7(5-10)4-8(3-6)9(11)12/h2-4,11-12H,5,10H2,1H3
InChIKeyWODJJSGUYMVYQF-UHFFFAOYSA-N
XLogP-0.87
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.00
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [3-(aminomethyl)-5-methylphenyl]boronic acid?
The IUPAC name of [3-(aminomethyl)-5-methylphenyl]boronic acid (CID 86633649) is [3-(aminomethyl)-5-methylphenyl]boronic acid.
What is the SMILES notation for [3-(aminomethyl)-5-methylphenyl]boronic acid?
The canonical SMILES for [3-(aminomethyl)-5-methylphenyl]boronic acid is Cc1cc(CN)cc(B(O)O)c1.
What is the InChIKey of [3-(aminomethyl)-5-methylphenyl]boronic acid?
The InChIKey is WODJJSGUYMVYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO2/c1-6-2-7(5-10)4-8(3-6)9(11)12/h2-4,11-12H,5,10H2,1H3.
What are the key properties of [3-(aminomethyl)-5-methylphenyl]boronic acid?
[3-(aminomethyl)-5-methylphenyl]boronic acid has a molecular weight of 165.00 g/mol, XLogP of -0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-5-methylphenyl]boronic acid is sourced from PubChem (CID 86633649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).