N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline

C20H33N3O10 — CID 89114186

IUPACN-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline
SMILESCCOCCOCCOCCOCCOCCOCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C20H33N3O10/c1-2-28-8-9-30-12-13-32-16-17-33-15-14-31-11-10-29-7-6-21-20-18(22(24)25)4-3-5-19(20)23(26)27/h3-5,21H,2,6-17H2,1H3
InChIKeyGXYLXCWPSLAFAJ-UHFFFAOYSA-N
MW475.50 g/mol
LogP2.03
Rot. Bonds22

About N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline

N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline (PubChem CID 89114186) has the molecular formula C20H33N3O10 and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline
PubChem CID89114186
Molecular FormulaC20H33N3O10
Molecular Weight475.50 g/mol
Exact Mass475.22
IUPAC NameN-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline
SMILESCCOCCOCCOCCOCCOCCOCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C20H33N3O10/c1-2-28-8-9-30-12-13-32-16-17-33-15-14-31-11-10-29-7-6-21-20-18(22(24)25)4-3-5-19(20)23(26)27/h3-5,21H,2,6-17H2,1H3
InChIKeyGXYLXCWPSLAFAJ-UHFFFAOYSA-N
XLogP2.03
TPSA153.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline
CID 135258913
N-(2-butoxyethyl)-2-methyl-6-nitroaniline
CID 78918456
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
CID 115936439
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
CID 127266744
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline?
The IUPAC name of N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline (CID 89114186) is N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline.
What is the SMILES notation for N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline?
The canonical SMILES for N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline is CCOCCOCCOCCOCCOCCOCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline?
The InChIKey is GXYLXCWPSLAFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O10/c1-2-28-8-9-30-12-13-32-16-17-33-15-14-31-11-10-29-7-6-21-20-18(22(24)25)4-3-5-19(20)23(26)27/h3-5,21H,2,6-17H2,1H3.
What are the key properties of N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline?
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline has a molecular weight of 475.50 g/mol, XLogP of 2.03, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline is sourced from PubChem (CID 89114186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).