ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate

C13H18N2O5 — CID 60611207

IUPACethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate
SMILESCCOC(=O)CN(C)CCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-3-19-13(16)10-14(2)7-8-20-12-6-4-5-11(9-12)15(17)18/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyDFSTVOYSSORZKG-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.47
Rot. Bonds8

About ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate

ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate (PubChem CID 60611207) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate
PubChem CID60611207
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate
SMILESCCOC(=O)CN(C)CCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-3-19-13(16)10-14(2)7-8-20-12-6-4-5-11(9-12)15(17)18/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyDFSTVOYSSORZKG-UHFFFAOYSA-N
XLogP1.47
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 63380820
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate (CID 60611207) is ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate is CCOC(=O)CN(C)CCOc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate?
The InChIKey is DFSTVOYSSORZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-19-13(16)10-14(2)7-8-20-12-6-4-5-11(9-12)15(17)18/h4-6,9H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate?
ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate has a molecular weight of 282.30 g/mol, XLogP of 1.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate is sourced from PubChem (CID 60611207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).