N-ethyl-3-nitro-5-pentan-2-yloxyaniline

C13H20N2O3 — CID 102989295

IUPACN-ethyl-3-nitro-5-pentan-2-yloxyaniline
SMILESCCCC(C)Oc1cc(NCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-4-6-10(3)18-13-8-11(14-5-2)7-12(9-13)15(16)17/h7-10,14H,4-6H2,1-3H3
InChIKeyKNGYSLNAAMNJFP-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.59
Rot. Bonds7

About N-ethyl-3-nitro-5-pentan-2-yloxyaniline

N-ethyl-3-nitro-5-pentan-2-yloxyaniline (PubChem CID 102989295) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-ethyl-3-nitro-5-pentan-2-yloxyaniline.

Molecular Properties

Compound NameN-ethyl-3-nitro-5-pentan-2-yloxyaniline
PubChem CID102989295
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-ethyl-3-nitro-5-pentan-2-yloxyaniline
SMILESCCCC(C)Oc1cc(NCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-4-6-10(3)18-13-8-11(14-5-2)7-12(9-13)15(16)17/h7-10,14H,4-6H2,1-3H3
InChIKeyKNGYSLNAAMNJFP-UHFFFAOYSA-N
XLogP3.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3-nitro-5-pentan-2-yloxyphenyl)hydrazine
CID 102989748
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N-ethyl-3-(2-methylpropoxy)-5-nitroaniline
CID 80860634
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
3-(3,5-difluorophenoxy)-N-ethyl-5-nitroaniline
CID 80880134
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
N-methyl-3-(2-methylpentoxy)-5-nitroaniline
CID 103286343
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-5-pentan-2-yloxyaniline?
The IUPAC name of N-ethyl-3-nitro-5-pentan-2-yloxyaniline (CID 102989295) is N-ethyl-3-nitro-5-pentan-2-yloxyaniline.
What is the SMILES notation for N-ethyl-3-nitro-5-pentan-2-yloxyaniline?
The canonical SMILES for N-ethyl-3-nitro-5-pentan-2-yloxyaniline is CCCC(C)Oc1cc(NCC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-nitro-5-pentan-2-yloxyaniline?
The InChIKey is KNGYSLNAAMNJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-6-10(3)18-13-8-11(14-5-2)7-12(9-13)15(16)17/h7-10,14H,4-6H2,1-3H3.
What are the key properties of N-ethyl-3-nitro-5-pentan-2-yloxyaniline?
N-ethyl-3-nitro-5-pentan-2-yloxyaniline has a molecular weight of 252.31 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-5-pentan-2-yloxyaniline is sourced from PubChem (CID 102989295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).