5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine

C13H19N3O4 — CID 71996258

IUPAC5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCCOC2CCOCC2)nc1
InChIInChI=1S/C13H19N3O4/c17-16(18)11-2-3-13(15-10-11)14-6-1-7-20-12-4-8-19-9-5-12/h2-3,10,12H,1,4-9H2,(H,14,15)
InChIKeyHVKGBDFUTJPLPE-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.99
Rot. Bonds7

About 5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine

5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine (PubChem CID 71996258) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine
PubChem CID71996258
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCCOC2CCOCC2)nc1
InChIInChI=1S/C13H19N3O4/c17-16(18)11-2-3-13(15-10-11)14-6-1-7-20-12-4-8-19-9-5-12/h2-3,10,12H,1,4-9H2,(H,14,15)
InChIKeyHVKGBDFUTJPLPE-UHFFFAOYSA-N
XLogP1.99
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine (CID 71996258) is 5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine is O=[N+]([O-])c1ccc(NCCCOC2CCOCC2)nc1.
What is the InChIKey of 5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine?
The InChIKey is HVKGBDFUTJPLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-16(18)11-2-3-13(15-10-11)14-6-1-7-20-12-4-8-19-9-5-12/h2-3,10,12H,1,4-9H2,(H,14,15).
What are the key properties of 5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine?
5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine has a molecular weight of 281.31 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine is sourced from PubChem (CID 71996258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).