2,3,4-tris(oxiran-2-ylmethyl)aniline

C15H19NO3 — CID 18316862

IUPAC2,3,4-tris(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C15H19NO3/c16-15-2-1-9(3-10-6-17-10)13(4-11-7-18-11)14(15)5-12-8-19-12/h1-2,10-12H,3-8,16H2
InChIKeySPUMEPMDCWIOPZ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.09
Rot. Bonds6

About 2,3,4-tris(oxiran-2-ylmethyl)aniline

2,3,4-tris(oxiran-2-ylmethyl)aniline (PubChem CID 18316862) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,3,4-tris(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,3,4-tris(oxiran-2-ylmethyl)aniline
PubChem CID18316862
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2,3,4-tris(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C15H19NO3/c16-15-2-1-9(3-10-6-17-10)13(4-11-7-18-11)14(15)5-12-8-19-12/h1-2,10-12H,3-8,16H2
InChIKeySPUMEPMDCWIOPZ-UHFFFAOYSA-N
XLogP1.09
TPSA63.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(oxiran-2-ylmethyl)aniline?
The IUPAC name of 2,3,4-tris(oxiran-2-ylmethyl)aniline (CID 18316862) is 2,3,4-tris(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 2,3,4-tris(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 2,3,4-tris(oxiran-2-ylmethyl)aniline is Nc1ccc(CC2CO2)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 2,3,4-tris(oxiran-2-ylmethyl)aniline?
The InChIKey is SPUMEPMDCWIOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c16-15-2-1-9(3-10-6-17-10)13(4-11-7-18-11)14(15)5-12-8-19-12/h1-2,10-12H,3-8,16H2.
What are the key properties of 2,3,4-tris(oxiran-2-ylmethyl)aniline?
2,3,4-tris(oxiran-2-ylmethyl)aniline has a molecular weight of 261.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 18316862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).