2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol

C18H23NO5 — CID 141401980

IUPAC2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol
SMILESNc1c(O)c(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C18H23NO5/c19-17-15(3-11-7-23-11)13(1-9-5-21-9)14(2-10-6-22-10)16(18(17)20)4-12-8-24-12/h9-12,20H,1-8,19H2
InChIKeyGLJZIDIICQSPBH-UHFFFAOYSA-N
MW333.38 g/mol
LogP0.74
Rot. Bonds8

About 2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol

2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol (PubChem CID 141401980) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol.

Molecular Properties

Compound Name2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol
PubChem CID141401980
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol
SMILESNc1c(O)c(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C18H23NO5/c19-17-15(3-11-7-23-11)13(1-9-5-21-9)14(2-10-6-22-10)16(18(17)20)4-12-8-24-12/h9-12,20H,1-8,19H2
InChIKeyGLJZIDIICQSPBH-UHFFFAOYSA-N
XLogP0.74
TPSA96.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-diamino-2-[1,3-bis(oxiran-2-yl)propan-2-yl]-5,6-bis(oxiran-2-ylmethyl)phenol
CID 54571023
ethane;2-methyl-3-[2-(oxiran-2-yl)ethyl]-4,5,6-tris(oxiran-2-ylmethyl)phenol
CID 18459576
3,4,5-tris(oxiran-2-ylmethyl)-6-[2-(oxiran-2-ylmethyl)phenyl]benzene-1,2-diamine
CID 87248140
4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174652653
2,3-bis(oxiran-2-ylmethyl)phenol
CID 19029836
3-[4-amino-2-methyl-3-(oxiran-2-ylmethyl)phenoxy]-2-methyl-4,5,6-tris(oxiran-2-ylmethyl)aniline
CID 89314251
4-[4-amino-3-ethyl-2-(oxiran-2-ylmethyl)phenyl]-2-ethyl-3,5,6-tris(oxiran-2-ylmethyl)aniline
CID 174609451
3-(3-aminophenyl)sulfonyl-2,4,5,6-tetrakis(oxiran-2-ylmethyl)aniline
CID 54294403
4-amino-2-(oxiran-2-ylmethyl)phenol
CID 22610788
4-(oxiran-2-ylmethoxy)-5-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hepta-1,3,5-triene-2,3-diol
CID 156767476
5,6,7,8-tetrakis(oxiran-2-ylmethyl)-1,2-diphenyl-9H-fluorene-3,4-diamine
CID 175342328
2,3-bis(oxiran-2-ylmethyl)naphthalen-1-amine
CID 23126170

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol?
The IUPAC name of 2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol (CID 141401980) is 2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol.
What is the SMILES notation for 2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol?
The canonical SMILES for 2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol is Nc1c(O)c(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol?
The InChIKey is GLJZIDIICQSPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c19-17-15(3-11-7-23-11)13(1-9-5-21-9)14(2-10-6-22-10)16(18(17)20)4-12-8-24-12/h9-12,20H,1-8,19H2.
What are the key properties of 2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol?
2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol has a molecular weight of 333.38 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,4,5,6-tetrakis(oxiran-2-ylmethyl)phenol is sourced from PubChem (CID 141401980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).