2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol

C13H16N6O4 — CID 3600191

IUPAC2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol
SMILESCCOc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H16N6O4/c1-2-23-13-17-11(14-7-8-20)16-12(18-13)15-9-3-5-10(6-4-9)19(21)22/h3-6,20H,2,7-8H2,1H3,(H2,14,15,16,17,18)
InChIKeyDEJNNAROGRRGFG-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.33
Rot. Bonds8

About 2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol

2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 3600191) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID3600191
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol
SMILESCCOc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H16N6O4/c1-2-23-13-17-11(14-7-8-20)16-12(18-13)15-9-3-5-10(6-4-9)19(21)22/h3-6,20H,2,7-8H2,1H3,(H2,14,15,16,17,18)
InChIKeyDEJNNAROGRRGFG-UHFFFAOYSA-N
XLogP1.33
TPSA135.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol (CID 3600191) is 2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol is CCOc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is DEJNNAROGRRGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c1-2-23-13-17-11(14-7-8-20)16-12(18-13)15-9-3-5-10(6-4-9)19(21)22/h3-6,20H,2,7-8H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 320.31 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethoxy-6-(4-nitroanilino)-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 3600191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).