3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline

C26H32N2O5 — CID 89314251

IUPAC3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline
SMILESCc1c(Oc2c(C)c(N)c(CC3CO3)c(CC3CO3)c2CC2CO2)ccc(N)c1CC1CO1
InChIInChI=1S/C26H32N2O5/c1-13-19(5-15-9-29-15)23(27)3-4-24(13)33-26-14(2)25(28)21(7-17-11-31-17)20(6-16-10-30-16)22(26)8-18-12-32-18/h3-4,15-18H,5-12,27-28H2,1-2H3
InChIKeyPONQHYBQALCCFU-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.03
Rot. Bonds10

About 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline

3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline (PubChem CID 89314251) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline
PubChem CID89314251
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline
SMILESCc1c(Oc2c(C)c(N)c(CC3CO3)c(CC3CO3)c2CC2CO2)ccc(N)c1CC1CO1
InChIInChI=1S/C26H32N2O5/c1-13-19(5-15-9-29-15)23(27)3-4-24(13)33-26-14(2)25(28)21(7-17-11-31-17)20(6-16-10-30-16)22(26)8-18-12-32-18/h3-4,15-18H,5-12,27-28H2,1-2H3
InChIKeyPONQHYBQALCCFU-UHFFFAOYSA-N
XLogP3.03
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline?
The IUPAC name of 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline (CID 89314251) is 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline is Cc1c(Oc2c(C)c(N)c(CC3CO3)c(CC3CO3)c2CC2CO2)ccc(N)c1CC1CO1.
What is the InChIKey of 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline?
The InChIKey is PONQHYBQALCCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-13-19(5-15-9-29-15)23(27)3-4-24(13)33-26-14(2)25(28)21(7-17-11-31-17)20(6-16-10-30-16)22(26)8-18-12-32-18/h3-4,15-18H,5-12,27-28H2,1-2H3.
What are the key properties of 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline?
3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline has a molecular weight of 452.55 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 89314251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).