ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline

C15H26N2O4 — CID 143809225

IUPACethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline
SMILESCC.CCOCCC(C)(C)Oc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H20N2O4.C2H6/c1-4-18-8-7-13(2,3)19-12-9-10(15(16)17)5-6-11(12)14;1-2/h5-6,9H,4,7-8,14H2,1-3H3;1-2H3
InChIKeyZDZFWVUWRLVMSO-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.79
Rot. Bonds7

About ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline

ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline (PubChem CID 143809225) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline.

Molecular Properties

Compound Nameethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline
PubChem CID143809225
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Nameethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline
SMILESCC.CCOCCC(C)(C)Oc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H20N2O4.C2H6/c1-4-18-8-7-13(2,3)19-12-9-10(15(16)17)5-6-11(12)14;1-2/h5-6,9H,4,7-8,14H2,1-3H3;1-2H3
InChIKeyZDZFWVUWRLVMSO-UHFFFAOYSA-N
XLogP3.79
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(2-ethoxyethoxy)ethoxy]-4-nitroaniline
CID 70584050
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
CID 102978965
N-[[2-(2-ethoxyethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056250
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598
2-amino-N-(1-ethoxypropan-2-yl)-5-nitrobenzenesulfonamide
CID 62156801
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
(2-amino-5-nitrophenyl) formate
CID 174961897
1-(2-amino-5-nitrophenoxy)ethanol
CID 70496099
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241
4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 81057984

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline?
The IUPAC name of ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline (CID 143809225) is ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline.
What is the SMILES notation for ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline?
The canonical SMILES for ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline is CC.CCOCCC(C)(C)Oc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline?
The InChIKey is ZDZFWVUWRLVMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4.C2H6/c1-4-18-8-7-13(2,3)19-12-9-10(15(16)17)5-6-11(12)14;1-2/h5-6,9H,4,7-8,14H2,1-3H3;1-2H3.
What are the key properties of ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline?
ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline has a molecular weight of 298.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-ethoxy-2-methylbutan-2-yl)oxy-4-nitroaniline is sourced from PubChem (CID 143809225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).