4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide

C15H19NO5 — CID 87773837

IUPAC4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide
SMILES[O-][N+](CC1CO1)(CC1CO1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H19NO5/c17-16(5-13-7-19-13,6-14-8-20-14)11-1-3-12(4-2-11)18-9-15-10-21-15/h1-4,13-15H,5-10H2
InChIKeyRPFVGVCMQZIRDM-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.07
Rot. Bonds8

About 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide

4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide (PubChem CID 87773837) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide.

Molecular Properties

Compound Name4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide
PubChem CID87773837
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide
SMILES[O-][N+](CC1CO1)(CC1CO1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H19NO5/c17-16(5-13-7-19-13,6-14-8-20-14)11-1-3-12(4-2-11)18-9-15-10-21-15/h1-4,13-15H,5-10H2
InChIKeyRPFVGVCMQZIRDM-UHFFFAOYSA-N
XLogP1.07
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide?
The IUPAC name of 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide (CID 87773837) is 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide.
What is the SMILES notation for 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide?
The canonical SMILES for 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide is [O-][N+](CC1CO1)(CC1CO1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide?
The InChIKey is RPFVGVCMQZIRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-16(5-13-7-19-13,6-14-8-20-14)11-1-3-12(4-2-11)18-9-15-10-21-15/h1-4,13-15H,5-10H2.
What are the key properties of 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide?
4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide has a molecular weight of 293.32 g/mol, XLogP of 1.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)benzeneamine oxide is sourced from PubChem (CID 87773837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).