4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane

C18H25NO6 — CID 174652653

IUPAC4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.Nc1ccc(O)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C12H15NO3.C6H10O3/c13-11-1-2-12(14)10(4-8-6-16-8)9(11)3-7-5-15-7;1(5-3-8-5)7-2-6-4-9-6/h1-2,7-8,14H,3-6,13H2;5-6H,1-4H2
InChIKeyXEPWTXZZUHNJIE-UHFFFAOYSA-N
MW351.40 g/mol
LogP0.66
Rot. Bonds8

About 4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane

4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 174652653) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID174652653
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.Nc1ccc(O)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C12H15NO3.C6H10O3/c13-11-1-2-12(14)10(4-8-6-16-8)9(11)3-7-5-15-7;1(5-3-8-5)7-2-6-4-9-6/h1-2,7-8,14H,3-6,13H2;5-6H,1-4H2
InChIKeyXEPWTXZZUHNJIE-UHFFFAOYSA-N
XLogP0.66
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(benzene-1,4-diol);2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158653156
4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 146291909
aniline;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158083266
2-amino-5-(oxiran-2-ylmethoxy)phenol
CID 142227282
2,3-bis(oxiran-2-ylmethyl)phenol
CID 19029836
5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 118073263
5-[[(2S)-oxiran-2-yl]methoxymethyl]-2-[[(2R)-oxiran-2-yl]methoxymethyl]furan
CID 134445113
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[3-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 87444072
benzene;2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174448667
methane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 167637417
4-amino-2-(oxiran-2-ylmethyl)phenol
CID 22610788
oxirane;2-(oxiran-2-ylmethoxymethyl)oxirane;phenol
CID 87608532

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of 4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 174652653) is 4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for 4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for 4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.Nc1ccc(O)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is XEPWTXZZUHNJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C6H10O3/c13-11-1-2-12(14)10(4-8-6-16-8)9(11)3-7-5-15-7;1(5-3-8-5)7-2-6-4-9-6/h1-2,7-8,14H,3-6,13H2;5-6H,1-4H2.
What are the key properties of 4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 351.40 g/mol, XLogP of 0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 174652653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).