N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline

C12H18N4O5 — CID 103952478

IUPACN-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
SMILESCN(C)CCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O5/c1-14(2)6-8-21-7-5-13-11-4-3-10(15(17)18)9-12(11)16(19)20/h3-4,9,13H,5-8H2,1-2H3
InChIKeyZMZHQRNNWIRNST-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.49
Rot. Bonds9

About N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline

N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline (PubChem CID 103952478) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
PubChem CID103952478
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
SMILESCN(C)CCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O5/c1-14(2)6-8-21-7-5-13-11-4-3-10(15(17)18)9-12(11)16(19)20/h3-4,9,13H,5-8H2,1-2H3
InChIKeyZMZHQRNNWIRNST-UHFFFAOYSA-N
XLogP1.49
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline
CID 104705433
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
CID 58078859
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 104705424
N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080782
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
2-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide
CID 154104155
N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
CID 159150951

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline (CID 103952478) is N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline is CN(C)CCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline?
The InChIKey is ZMZHQRNNWIRNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-14(2)6-8-21-7-5-13-11-4-3-10(15(17)18)9-12(11)16(19)20/h3-4,9,13H,5-8H2,1-2H3.
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline?
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline has a molecular weight of 298.30 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline is sourced from PubChem (CID 103952478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).