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

C12H18N4O6 — CID 135258913

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline
SMILESNCCOCCOCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O6/c13-4-6-21-8-9-22-7-5-14-12-10(15(17)18)2-1-3-11(12)16(19)20/h1-3,14H,4-9,13H2
InChIKeyFVHFLVXWJFMKQL-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.91
Rot. Bonds11

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline (PubChem CID 135258913) has the molecular formula C12H18N4O6 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline
PubChem CID135258913
Molecular FormulaC12H18N4O6
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline
SMILESNCCOCCOCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O6/c13-4-6-21-8-9-22-7-5-14-12-10(15(17)18)2-1-3-11(12)16(19)20/h1-3,14H,4-9,13H2
InChIKeyFVHFLVXWJFMKQL-UHFFFAOYSA-N
XLogP0.91
TPSA142.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline
CID 89114186
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
CID 135259095
N-(2-butoxyethyl)-2-methyl-6-nitroaniline
CID 78918456
2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid
CID 106237946
2-[2-(2-aminoethoxy)ethoxy]ethanamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-nitroaniline;1-fluoro-4-nitrobenzene
CID 158684702
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
N-[2-(2-aminoethoxy)ethyl]-4-azido-2-nitroaniline
CID 20752290
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
CID 127266744
2-[2-(2,3-difluoro-6-nitroanilino)ethoxy]acetamide
CID 106239487
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate
CID 142616030

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline (CID 135258913) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline is NCCOCCOCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline?
The InChIKey is FVHFLVXWJFMKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O6/c13-4-6-21-8-9-22-7-5-14-12-10(15(17)18)2-1-3-11(12)16(19)20/h1-3,14H,4-9,13H2.
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline has a molecular weight of 314.30 g/mol, XLogP of 0.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2,6-dinitroaniline is sourced from PubChem (CID 135258913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).