4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline

C15H19N3O3 — CID 66411361

IUPAC4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline
SMILESCCOc1ccc(NCc2cccn2CC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3/c1-3-17-9-5-6-12(17)11-16-14-8-7-13(21-4-2)10-15(14)18(19)20/h5-10,16H,3-4,11H2,1-2H3
InChIKeyBHPHTPXGNNCDQB-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.43
Rot. Bonds7

About 4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline

4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline (PubChem CID 66411361) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline
PubChem CID66411361
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline
SMILESCCOc1ccc(NCc2cccn2CC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3/c1-3-17-9-5-6-12(17)11-16-14-8-7-13(21-4-2)10-15(14)18(19)20/h5-10,16H,3-4,11H2,1-2H3
InChIKeyBHPHTPXGNNCDQB-UHFFFAOYSA-N
XLogP3.43
TPSA69.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410055
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
N-[(6-bromo-2-pyridinyl)methyl]-4-ethoxy-2-nitroaniline
CID 115938093
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055
N-(4-ethoxy-2-nitrophenyl)methanesulfonamide
CID 60640247
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 103145004
4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82835137

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline (CID 66411361) is 4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline is CCOc1ccc(NCc2cccn2CC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline?
The InChIKey is BHPHTPXGNNCDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-17-9-5-6-12(17)11-16-14-8-7-13(21-4-2)10-15(14)18(19)20/h5-10,16H,3-4,11H2,1-2H3.
What are the key properties of 4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline?
4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline has a molecular weight of 289.34 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(1-ethylpyrrol-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 66411361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).