3-(2-ethylpiperidin-1-yl)-5-nitroaniline

C13H19N3O2 — CID 80776239

IUPAC3-(2-ethylpiperidin-1-yl)-5-nitroaniline
SMILESCCC1CCCCN1c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-2-11-5-3-4-6-15(11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6,14H2,1H3
InChIKeyWTCXDASEGYTINW-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.95
Rot. Bonds3

About 3-(2-ethylpiperidin-1-yl)-5-nitroaniline

3-(2-ethylpiperidin-1-yl)-5-nitroaniline (PubChem CID 80776239) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2-ethylpiperidin-1-yl)-5-nitroaniline.

Molecular Properties

Compound Name3-(2-ethylpiperidin-1-yl)-5-nitroaniline
PubChem CID80776239
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-(2-ethylpiperidin-1-yl)-5-nitroaniline
SMILESCCC1CCCCN1c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-2-11-5-3-4-6-15(11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6,14H2,1H3
InChIKeyWTCXDASEGYTINW-UHFFFAOYSA-N
XLogP2.95
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethylpiperidin-1-yl)-5-nitroaniline?
The IUPAC name of 3-(2-ethylpiperidin-1-yl)-5-nitroaniline (CID 80776239) is 3-(2-ethylpiperidin-1-yl)-5-nitroaniline.
What is the SMILES notation for 3-(2-ethylpiperidin-1-yl)-5-nitroaniline?
The canonical SMILES for 3-(2-ethylpiperidin-1-yl)-5-nitroaniline is CCC1CCCCN1c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-ethylpiperidin-1-yl)-5-nitroaniline?
The InChIKey is WTCXDASEGYTINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-11-5-3-4-6-15(11)12-7-10(14)8-13(9-12)16(17)18/h7-9,11H,2-6,14H2,1H3.
What are the key properties of 3-(2-ethylpiperidin-1-yl)-5-nitroaniline?
3-(2-ethylpiperidin-1-yl)-5-nitroaniline has a molecular weight of 249.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpiperidin-1-yl)-5-nitroaniline is sourced from PubChem (CID 80776239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).