[4-amino-2-(methylamino)phenyl]boronic acid

C7H11BN2O2 — CID 68786870

IUPAC[4-amino-2-(methylamino)phenyl]boronic acid
SMILESCNc1cc(N)ccc1B(O)O
InChIInChI=1S/C7H11BN2O2/c1-10-7-4-5(9)2-3-6(7)8(11)12/h2-4,10-12H,9H2,1H3
InChIKeyQEWHVGHMDRVQQU-UHFFFAOYSA-N
MW165.99 g/mol
LogP-1.01
Rot. Bonds2

About [4-amino-2-(methylamino)phenyl]boronic acid

[4-amino-2-(methylamino)phenyl]boronic acid (PubChem CID 68786870) has the molecular formula C7H11BN2O2 and a molecular weight of 165.99 g/mol. Its IUPAC name is [4-amino-2-(methylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-amino-2-(methylamino)phenyl]boronic acid
PubChem CID68786870
Molecular FormulaC7H11BN2O2
Molecular Weight165.99 g/mol
Exact Mass166.09
IUPAC Name[4-amino-2-(methylamino)phenyl]boronic acid
SMILESCNc1cc(N)ccc1B(O)O
InChIInChI=1S/C7H11BN2O2/c1-10-7-4-5(9)2-3-6(7)8(11)12/h2-4,10-12H,9H2,1H3
InChIKeyQEWHVGHMDRVQQU-UHFFFAOYSA-N
XLogP-1.01
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.99
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-amino-2-(methylamino)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(methylamino)phenyl]boronic acid?
The IUPAC name of [4-amino-2-(methylamino)phenyl]boronic acid (CID 68786870) is [4-amino-2-(methylamino)phenyl]boronic acid.
What is the SMILES notation for [4-amino-2-(methylamino)phenyl]boronic acid?
The canonical SMILES for [4-amino-2-(methylamino)phenyl]boronic acid is CNc1cc(N)ccc1B(O)O.
What is the InChIKey of [4-amino-2-(methylamino)phenyl]boronic acid?
The InChIKey is QEWHVGHMDRVQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O2/c1-10-7-4-5(9)2-3-6(7)8(11)12/h2-4,10-12H,9H2,1H3.
What are the key properties of [4-amino-2-(methylamino)phenyl]boronic acid?
[4-amino-2-(methylamino)phenyl]boronic acid has a molecular weight of 165.99 g/mol, XLogP of -1.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(methylamino)phenyl]boronic acid is sourced from PubChem (CID 68786870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).