N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline

C16H17N3O5 — CID 11131353

IUPACN-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline
SMILESCCN(CCOc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17N3O5/c1-2-17(13-6-4-3-5-7-13)10-11-24-16-12-14(18(20)21)8-9-15(16)19(22)23/h3-9,12H,2,10-11H2,1H3
InChIKeyPKUDDALAXCWWKO-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.41
Rot. Bonds8

About N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline

N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline (PubChem CID 11131353) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline.

Molecular Properties

Compound NameN-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline
PubChem CID11131353
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline
SMILESCCN(CCOc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17N3O5/c1-2-17(13-6-4-3-5-7-13)10-11-24-16-12-14(18(20)21)8-9-15(16)19(22)23/h3-9,12H,2,10-11H2,1H3
InChIKeyPKUDDALAXCWWKO-UHFFFAOYSA-N
XLogP3.41
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.41
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

N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline
CID 102574187
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
N-ethyl-N-[2-(2-nitrophenyl)ethyl]aniline;hydrochloride
CID 70525444
(2,5-dinitrophenoxy)methanol
CID 59479964
N-[2-(2-chlorophenoxy)ethyl]-N-ethylaniline
CID 54482087
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate
CID 18180237
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
CID 7505762
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
2-[ethyl-[2-(2-nitrophenoxy)ethyl]amino]ethanol
CID 60509442
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline?
The IUPAC name of N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline (CID 11131353) is N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline.
What is the SMILES notation for N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline?
The canonical SMILES for N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline is CCN(CCOc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline?
The InChIKey is PKUDDALAXCWWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-2-17(13-6-4-3-5-7-13)10-11-24-16-12-14(18(20)21)8-9-15(16)19(22)23/h3-9,12H,2,10-11H2,1H3.
What are the key properties of N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline?
N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline has a molecular weight of 331.33 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline is sourced from PubChem (CID 11131353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).