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

C28H36N2O4 — CID 174609451

IUPAC4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline
SMILESCCc1c(N)ccc(-c2c(CC3CO3)c(CC)c(N)c(CC3CO3)c2CC2CO2)c1CC1CO1
InChIInChI=1S/C28H36N2O4/c1-3-19-22(7-15-11-31-15)21(5-6-26(19)29)27-23(8-16-12-32-16)20(4-2)28(30)25(10-18-14-34-18)24(27)9-17-13-33-17/h5-6,15-18H,3-4,7-14,29-30H2,1-2H3
InChIKeyMHZFTALBIFYIRR-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.41
Rot. Bonds11

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

4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline (PubChem CID 174609451) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline
PubChem CID174609451
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline
SMILESCCc1c(N)ccc(-c2c(CC3CO3)c(CC)c(N)c(CC3CO3)c2CC2CO2)c1CC1CO1
InChIInChI=1S/C28H36N2O4/c1-3-19-22(7-15-11-31-15)21(5-6-26(19)29)27-23(8-16-12-32-16)20(4-2)28(30)25(10-18-14-34-18)24(27)9-17-13-33-17/h5-6,15-18H,3-4,7-14,29-30H2,1-2H3
InChIKeyMHZFTALBIFYIRR-UHFFFAOYSA-N
XLogP3.41
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.41
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 4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline (CID 174609451) is 4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline is CCc1c(N)ccc(-c2c(CC3CO3)c(CC)c(N)c(CC3CO3)c2CC2CO2)c1CC1CO1.
What is the InChIKey of 4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline?
The InChIKey is MHZFTALBIFYIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-3-19-22(7-15-11-31-15)21(5-6-26(19)29)27-23(8-16-12-32-16)20(4-2)28(30)25(10-18-14-34-18)24(27)9-17-13-33-17/h5-6,15-18H,3-4,7-14,29-30H2,1-2H3.
What are the key properties of 4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline?
4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline has a molecular weight of 464.61 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 174609451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).