N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline

C15H22N2O5 — CID 59949745

IUPACN-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline
SMILESCCOCCOCCOOCNc1ccc(C)c(N=C=O)c1
InChIInChI=1S/C15H22N2O5/c1-3-19-6-7-20-8-9-21-22-12-17-14-5-4-13(2)15(10-14)16-11-18/h4-5,10,17H,3,6-9,12H2,1-2H3
InChIKeyAFNWHOYXIBVKRS-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.33
Rot. Bonds12

About N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline

N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline (PubChem CID 59949745) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline.

Molecular Properties

Compound NameN-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline
PubChem CID59949745
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC NameN-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline
SMILESCCOCCOCCOOCNc1ccc(C)c(N=C=O)c1
InChIInChI=1S/C15H22N2O5/c1-3-19-6-7-20-8-9-21-22-12-17-14-5-4-13(2)15(10-14)16-11-18/h4-5,10,17H,3,6-9,12H2,1-2H3
InChIKeyAFNWHOYXIBVKRS-UHFFFAOYSA-N
XLogP2.33
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline?
The IUPAC name of N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline (CID 59949745) is N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline.
What is the SMILES notation for N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline?
The canonical SMILES for N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline is CCOCCOCCOOCNc1ccc(C)c(N=C=O)c1.
What is the InChIKey of N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline?
The InChIKey is AFNWHOYXIBVKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-3-19-6-7-20-8-9-21-22-12-17-14-5-4-13(2)15(10-14)16-11-18/h4-5,10,17H,3,6-9,12H2,1-2H3.
What are the key properties of N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline?
N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline has a molecular weight of 310.35 g/mol, XLogP of 2.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethoxyethoxy)ethylperoxymethyl]-3-isocyanato-4-methylaniline is sourced from PubChem (CID 59949745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).