3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine

C24H28N2O4 — CID 87248140

IUPAC3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine
SMILESNc1c(N)c(-c2ccccc2CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C24H28N2O4/c25-23-21(8-17-12-30-17)19(6-15-10-28-15)20(7-16-11-29-16)22(24(23)26)18-4-2-1-3-13(18)5-14-9-27-14/h1-4,14-17H,5-12,25-26H2
InChIKeyPKPZNRFDOHEWSW-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.28
Rot. Bonds9

About 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine

3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine (PubChem CID 87248140) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine
PubChem CID87248140
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine
SMILESNc1c(N)c(-c2ccccc2CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C24H28N2O4/c25-23-21(8-17-12-30-17)19(6-15-10-28-15)20(7-16-11-29-16)22(24(23)26)18-4-2-1-3-13(18)5-14-9-27-14/h1-4,14-17H,5-12,25-26H2
InChIKeyPKPZNRFDOHEWSW-UHFFFAOYSA-N
XLogP2.28
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine (CID 87248140) is 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine is Nc1c(N)c(-c2ccccc2CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine?
The InChIKey is PKPZNRFDOHEWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c25-23-21(8-17-12-30-17)19(6-15-10-28-15)20(7-16-11-29-16)22(24(23)26)18-4-2-1-3-13(18)5-14-9-27-14/h1-4,14-17H,5-12,25-26H2.
What are the key properties of 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine?
3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine has a molecular weight of 408.50 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 87248140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).