5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

C30H38N2O8 — CID 118073263

About 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 118073263) has the molecular formula C30H38N2O8 and a molecular weight of 554.64 g/mol. Its IUPAC name is 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

• Compound Name: 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
• PubChem CID: 118073263
• Molecular Formula: C30H38N2O8
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.26
• IUPAC Name: 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
• SMILES: Nc1cc(O)c(CC2CO2)c(CC2CO2)c1CC1CO1.c1cc(OCC2CO2)cc(N(CC2CO2)CC2CO2)c1
• InChI: InChI=1S/2C15H19NO4/c16-14-4-15(17)13(3-10-7-20-10)11(1-8-5-18-8)12(14)2-9-6-19-9;1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h4,8-10,17H,1-3,5-7,16H2;1-4,13-15H,5-10H2
• InChIKey: TYGHCVPNTNTGNJ-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 133.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?

The IUPAC name of 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline (CID 118073263) is 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline.

What is the SMILES notation for 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?

The canonical SMILES for 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline is Nc1cc(O)c(CC2CO2)c(CC2CO2)c1CC1CO1.c1cc(OCC2CO2)cc(N(CC2CO2)CC2CO2)c1.

What is the InChIKey of 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?

The InChIKey is TYGHCVPNTNTGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H19NO4/c16-14-4-15(17)13(3-10-7-20-10)11(1-8-5-18-8)12(14)2-9-6-19-9;1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h4,8-10,17H,1-3,5-7,16H2;1-4,13-15H,5-10H2.

What are the key properties of 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?

5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 554.64 g/mol, XLogP of 1.87, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 118073263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).