2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate

C12H16N2O5 — CID 175076567

IUPAC2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate
SMILESNCCOCCOC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O5/c13-5-6-18-7-8-19-12(15)9-10-1-3-11(4-2-10)14(16)17/h1-4H,5-9,13H2
InChIKeyRCGSWHPCRVTUNJ-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.66
Rot. Bonds8

About 2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate

2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate (PubChem CID 175076567) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate
PubChem CID175076567
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate
SMILESNCCOCCOC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O5/c13-5-6-18-7-8-19-12(15)9-10-1-3-11(4-2-10)14(16)17/h1-4H,5-9,13H2
InChIKeyRCGSWHPCRVTUNJ-UHFFFAOYSA-N
XLogP0.66
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate
CID 57247570
2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 170563879
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095
zinc;bis(2-(4-nitrophenyl)acetate);bis(propane-1,3-diamine)
CID 139087845
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
2-[2-[(4-nitrophenyl)methylsulfonyl]ethoxy]ethanamine
CID 82181158
potassium 2-(4-nitrophenyl)acetate
CID 15261201
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate?
The IUPAC name of 2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate (CID 175076567) is 2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate?
The canonical SMILES for 2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate is NCCOCCOC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate?
The InChIKey is RCGSWHPCRVTUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c13-5-6-18-7-8-19-12(15)9-10-1-3-11(4-2-10)14(16)17/h1-4H,5-9,13H2.
What are the key properties of 2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate?
2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate has a molecular weight of 268.27 g/mol, XLogP of 0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 175076567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).