4-amino-2-(oxiran-2-ylmethyl)phenol

C9H11NO2 — CID 22610788

IUPAC4-amino-2-(oxiran-2-ylmethyl)phenol
SMILESNc1ccc(O)c(CC2CO2)c1
InChIInChI=1S/C9H11NO2/c10-7-1-2-9(11)6(3-7)4-8-5-12-8/h1-3,8,11H,4-5,10H2
InChIKeyPJUQAFXJSAHTEG-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.92
Rot. Bonds2

About 4-amino-2-(oxiran-2-ylmethyl)phenol

4-amino-2-(oxiran-2-ylmethyl)phenol (PubChem CID 22610788) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-amino-2-(oxiran-2-ylmethyl)phenol.

Molecular Properties

Compound Name4-amino-2-(oxiran-2-ylmethyl)phenol
PubChem CID22610788
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-amino-2-(oxiran-2-ylmethyl)phenol
SMILESNc1ccc(O)c(CC2CO2)c1
InChIInChI=1S/C9H11NO2/c10-7-1-2-9(11)6(3-7)4-8-5-12-8/h1-3,8,11H,4-5,10H2
InChIKeyPJUQAFXJSAHTEG-UHFFFAOYSA-N
XLogP0.92
TPSA58.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(oxiran-2-ylmethyl)phenol?
The IUPAC name of 4-amino-2-(oxiran-2-ylmethyl)phenol (CID 22610788) is 4-amino-2-(oxiran-2-ylmethyl)phenol.
What is the SMILES notation for 4-amino-2-(oxiran-2-ylmethyl)phenol?
The canonical SMILES for 4-amino-2-(oxiran-2-ylmethyl)phenol is Nc1ccc(O)c(CC2CO2)c1.
What is the InChIKey of 4-amino-2-(oxiran-2-ylmethyl)phenol?
The InChIKey is PJUQAFXJSAHTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c10-7-1-2-9(11)6(3-7)4-8-5-12-8/h1-3,8,11H,4-5,10H2.
What are the key properties of 4-amino-2-(oxiran-2-ylmethyl)phenol?
4-amino-2-(oxiran-2-ylmethyl)phenol has a molecular weight of 165.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(oxiran-2-ylmethyl)phenol is sourced from PubChem (CID 22610788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).