3-(3-ethoxypiperidin-1-yl)-2-nitroaniline

C13H19N3O3 — CID 80805662

IUPAC3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
SMILESCCOC1CCCN(c2cccc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H19N3O3/c1-2-19-10-5-4-8-15(9-10)12-7-3-6-11(14)13(12)16(17)18/h3,6-7,10H,2,4-5,8-9,14H2,1H3
InChIKeyWYRFTGFITGALIU-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.18
Rot. Bonds4

About 3-(3-ethoxypiperidin-1-yl)-2-nitroaniline

3-(3-ethoxypiperidin-1-yl)-2-nitroaniline (PubChem CID 80805662) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(3-ethoxypiperidin-1-yl)-2-nitroaniline.

Molecular Properties

Compound Name3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
PubChem CID80805662
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
SMILESCCOC1CCCN(c2cccc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H19N3O3/c1-2-19-10-5-4-8-15(9-10)12-7-3-6-11(14)13(12)16(17)18/h3,6-7,10H,2,4-5,8-9,14H2,1H3
InChIKeyWYRFTGFITGALIU-UHFFFAOYSA-N
XLogP2.18
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypiperidin-1-yl)-2-nitroaniline?
The IUPAC name of 3-(3-ethoxypiperidin-1-yl)-2-nitroaniline (CID 80805662) is 3-(3-ethoxypiperidin-1-yl)-2-nitroaniline.
What is the SMILES notation for 3-(3-ethoxypiperidin-1-yl)-2-nitroaniline?
The canonical SMILES for 3-(3-ethoxypiperidin-1-yl)-2-nitroaniline is CCOC1CCCN(c2cccc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 3-(3-ethoxypiperidin-1-yl)-2-nitroaniline?
The InChIKey is WYRFTGFITGALIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-19-10-5-4-8-15(9-10)12-7-3-6-11(14)13(12)16(17)18/h3,6-7,10H,2,4-5,8-9,14H2,1H3.
What are the key properties of 3-(3-ethoxypiperidin-1-yl)-2-nitroaniline?
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline has a molecular weight of 265.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypiperidin-1-yl)-2-nitroaniline is sourced from PubChem (CID 80805662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).