2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline

C13H17NO3 — CID 174763555

IUPAC2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline
SMILESNc1cc(OCC2CO2)ccc1CCC1CO1
InChIInChI=1S/C13H17NO3/c14-13-5-10(15-7-12-8-17-12)3-1-9(13)2-4-11-6-16-11/h1,3,5,11-12H,2,4,6-8,14H2
InChIKeyIWQATYVICMCRFW-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.38
Rot. Bonds6

About 2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline

2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline (PubChem CID 174763555) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline.

Molecular Properties

Compound Name2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline
PubChem CID174763555
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline
SMILESNc1cc(OCC2CO2)ccc1CCC1CO1
InChIInChI=1S/C13H17NO3/c14-13-5-10(15-7-12-8-17-12)3-1-9(13)2-4-11-6-16-11/h1,3,5,11-12H,2,4,6-8,14H2
InChIKeyIWQATYVICMCRFW-UHFFFAOYSA-N
XLogP1.38
TPSA60.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline 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-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline?
The IUPAC name of 2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline (CID 174763555) is 2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline.
What is the SMILES notation for 2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline?
The canonical SMILES for 2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline is Nc1cc(OCC2CO2)ccc1CCC1CO1.
What is the InChIKey of 2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline?
The InChIKey is IWQATYVICMCRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-13-5-10(15-7-12-8-17-12)3-1-9(13)2-4-11-6-16-11/h1,3,5,11-12H,2,4,6-8,14H2.
What are the key properties of 2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline?
2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline has a molecular weight of 235.28 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline is sourced from PubChem (CID 174763555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).