2-(2-aminophenyl)but-3-yn-2-ol

C10H11NO — CID 86642752

IUPAC2-(2-aminophenyl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1ccccc1N
InChIInChI=1S/C10H11NO/c1-3-10(2,12)8-6-4-5-7-9(8)11/h1,4-7,12H,11H2,2H3
InChIKeyWJTQDYBPXAAGHG-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.11
Rot. Bonds1

About 2-(2-aminophenyl)but-3-yn-2-ol

2-(2-aminophenyl)but-3-yn-2-ol (PubChem CID 86642752) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(2-aminophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-(2-aminophenyl)but-3-yn-2-ol
PubChem CID86642752
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-(2-aminophenyl)but-3-yn-2-ol
SMILESC#CC(C)(O)c1ccccc1N
InChIInChI=1S/C10H11NO/c1-3-10(2,12)8-6-4-5-7-9(8)11/h1,4-7,12H,11H2,2H3
InChIKeyWJTQDYBPXAAGHG-UHFFFAOYSA-N
XLogP1.11
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-aminophenyl)but-3-yn-2-ol 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 2-(2-aminophenyl)but-3-yn-2-ol?
The IUPAC name of 2-(2-aminophenyl)but-3-yn-2-ol (CID 86642752) is 2-(2-aminophenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-(2-aminophenyl)but-3-yn-2-ol?
The canonical SMILES for 2-(2-aminophenyl)but-3-yn-2-ol is C#CC(C)(O)c1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)but-3-yn-2-ol?
The InChIKey is WJTQDYBPXAAGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-3-10(2,12)8-6-4-5-7-9(8)11/h1,4-7,12H,11H2,2H3.
What are the key properties of 2-(2-aminophenyl)but-3-yn-2-ol?
2-(2-aminophenyl)but-3-yn-2-ol has a molecular weight of 161.20 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)but-3-yn-2-ol is sourced from PubChem (CID 86642752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).