2-[3-nitro-5-(propylamino)phenoxy]ethanol

C11H16N2O4 — CID 80860789

IUPAC2-[3-nitro-5-(propylamino)phenoxy]ethanol
SMILESCCCNc1cc(OCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-2-3-12-9-6-10(13(15)16)8-11(7-9)17-5-4-14/h6-8,12,14H,2-5H2,1H3
InChIKeyPNYNUQPTECANNL-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.79
Rot. Bonds7

About 2-[3-nitro-5-(propylamino)phenoxy]ethanol

2-[3-nitro-5-(propylamino)phenoxy]ethanol (PubChem CID 80860789) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-[3-nitro-5-(propylamino)phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-nitro-5-(propylamino)phenoxy]ethanol
PubChem CID80860789
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-[3-nitro-5-(propylamino)phenoxy]ethanol
SMILESCCCNc1cc(OCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-2-3-12-9-6-10(13(15)16)8-11(7-9)17-5-4-14/h6-8,12,14H,2-5H2,1H3
InChIKeyPNYNUQPTECANNL-UHFFFAOYSA-N
XLogP1.79
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[3-(dimethylamino)propoxy]-5-nitro-N-propylaniline
CID 80871824
3-but-3-enoxy-5-nitro-N-propylaniline
CID 80860870
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905
3-(3-methoxy-3-methylbutoxy)-5-nitro-N-propylaniline
CID 106668987
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
2-(3-hydrazinyl-5-nitrophenoxy)ethanol
CID 80912775
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084

Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-5-(propylamino)phenoxy]ethanol?
The IUPAC name of 2-[3-nitro-5-(propylamino)phenoxy]ethanol (CID 80860789) is 2-[3-nitro-5-(propylamino)phenoxy]ethanol.
What is the SMILES notation for 2-[3-nitro-5-(propylamino)phenoxy]ethanol?
The canonical SMILES for 2-[3-nitro-5-(propylamino)phenoxy]ethanol is CCCNc1cc(OCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-nitro-5-(propylamino)phenoxy]ethanol?
The InChIKey is PNYNUQPTECANNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-2-3-12-9-6-10(13(15)16)8-11(7-9)17-5-4-14/h6-8,12,14H,2-5H2,1H3.
What are the key properties of 2-[3-nitro-5-(propylamino)phenoxy]ethanol?
2-[3-nitro-5-(propylamino)phenoxy]ethanol has a molecular weight of 240.26 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-5-(propylamino)phenoxy]ethanol is sourced from PubChem (CID 80860789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).