2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol

C13H22N4O4 — CID 106311526

IUPAC2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol
SMILESCCCNc1ccc([N+](=O)[O-])c(NCCCOCCO)n1
InChIInChI=1S/C13H22N4O4/c1-2-6-14-12-5-4-11(17(19)20)13(16-12)15-7-3-9-21-10-8-18/h4-5,18H,2-3,6-10H2,1H3,(H2,14,15,16)
InChIKeyQIQHPMHMPCQAOD-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.62
Rot. Bonds11

About 2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol

2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol (PubChem CID 106311526) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol
PubChem CID106311526
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol
SMILESCCCNc1ccc([N+](=O)[O-])c(NCCCOCCO)n1
InChIInChI=1S/C13H22N4O4/c1-2-6-14-12-5-4-11(17(19)20)13(16-12)15-7-3-9-21-10-8-18/h4-5,18H,2-3,6-10H2,1H3,(H2,14,15,16)
InChIKeyQIQHPMHMPCQAOD-UHFFFAOYSA-N
XLogP1.62
TPSA109.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol?
The IUPAC name of 2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol (CID 106311526) is 2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol?
The canonical SMILES for 2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol is CCCNc1ccc([N+](=O)[O-])c(NCCCOCCO)n1.
What is the InChIKey of 2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol?
The InChIKey is QIQHPMHMPCQAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-2-6-14-12-5-4-11(17(19)20)13(16-12)15-7-3-9-21-10-8-18/h4-5,18H,2-3,6-10H2,1H3,(H2,14,15,16).
What are the key properties of 2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol?
2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol has a molecular weight of 298.34 g/mol, XLogP of 1.62, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]propoxy]ethanol is sourced from PubChem (CID 106311526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).