2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid

C9H16N2O6S — CID 14453744

IUPAC2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid
SMILESCOc1ccc(NCCO)cc1N.O=S(=O)(O)O
InChIInChI=1S/C9H14N2O2.H2O4S/c1-13-9-3-2-7(6-8(9)10)11-4-5-12;1-5(2,3)4/h2-3,6,11-12H,4-5,10H2,1H3;(H2,1,2,3,4)
InChIKeyGWHLYFOWAINYAH-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.03
Rot. Bonds4

About 2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid

2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid (PubChem CID 14453744) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid.

Molecular Properties

Compound Name2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid
PubChem CID14453744
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid
SMILESCOc1ccc(NCCO)cc1N.O=S(=O)(O)O
InChIInChI=1S/C9H14N2O2.H2O4S/c1-13-9-3-2-7(6-8(9)10)11-4-5-12;1-5(2,3)4/h2-3,6,11-12H,4-5,10H2,1H3;(H2,1,2,3,4)
InChIKeyGWHLYFOWAINYAH-UHFFFAOYSA-N
XLogP0.03
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid?
The IUPAC name of 2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid (CID 14453744) is 2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid.
What is the SMILES notation for 2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid?
The canonical SMILES for 2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid is COc1ccc(NCCO)cc1N.O=S(=O)(O)O.
What is the InChIKey of 2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid?
The InChIKey is GWHLYFOWAINYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.H2O4S/c1-13-9-3-2-7(6-8(9)10)11-4-5-12;1-5(2,3)4/h2-3,6,11-12H,4-5,10H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid?
2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid has a molecular weight of 280.30 g/mol, XLogP of 0.03, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methoxyanilino)ethanol;sulfuric acid is sourced from PubChem (CID 14453744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).