(3-amino-4-ethylphenyl)boronic acid

C8H12BNO2 — CID 68786697

IUPAC(3-amino-4-ethylphenyl)boronic acid
SMILESCCc1ccc(B(O)O)cc1N
InChIInChI=1S/C8H12BNO2/c1-2-6-3-4-7(9(11)12)5-8(6)10/h3-5,11-12H,2,10H2,1H3
InChIKeyQGQXOKADXZCOGV-UHFFFAOYSA-N
MW165.00 g/mol
LogP-0.49
Rot. Bonds2

About (3-amino-4-ethylphenyl)boronic acid

(3-amino-4-ethylphenyl)boronic acid (PubChem CID 68786697) has the molecular formula C8H12BNO2 and a molecular weight of 165.00 g/mol. Its IUPAC name is (3-amino-4-ethylphenyl)boronic acid.

Molecular Properties

Compound Name(3-amino-4-ethylphenyl)boronic acid
PubChem CID68786697
Molecular FormulaC8H12BNO2
Molecular Weight165.00 g/mol
Exact Mass165.10
IUPAC Name(3-amino-4-ethylphenyl)boronic acid
SMILESCCc1ccc(B(O)O)cc1N
InChIInChI=1S/C8H12BNO2/c1-2-6-3-4-7(9(11)12)5-8(6)10/h3-5,11-12H,2,10H2,1H3
InChIKeyQGQXOKADXZCOGV-UHFFFAOYSA-N
XLogP-0.49
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 ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-ethylphenyl)boronic acid?
The IUPAC name of (3-amino-4-ethylphenyl)boronic acid (CID 68786697) is (3-amino-4-ethylphenyl)boronic acid.
What is the SMILES notation for (3-amino-4-ethylphenyl)boronic acid?
The canonical SMILES for (3-amino-4-ethylphenyl)boronic acid is CCc1ccc(B(O)O)cc1N.
What is the InChIKey of (3-amino-4-ethylphenyl)boronic acid?
The InChIKey is QGQXOKADXZCOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO2/c1-2-6-3-4-7(9(11)12)5-8(6)10/h3-5,11-12H,2,10H2,1H3.
What are the key properties of (3-amino-4-ethylphenyl)boronic acid?
(3-amino-4-ethylphenyl)boronic acid has a molecular weight of 165.00 g/mol, XLogP of -0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-ethylphenyl)boronic acid is sourced from PubChem (CID 68786697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).