2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron

C10H18N2O5S — CID 173313746

IUPAC2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron
SMILESCCN(CCO)c1ccc(N)cc1.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C10H16N2O.H2O4S/c1-2-12(7-8-13)10-5-3-9(11)4-6-10;1-5(2,3)4/h3-6,13H,2,7-8,11H2,1H3;(H2,1,2,3,4)
InChIKeyKAJALVWKFPQZOO-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.20
Rot. Bonds4

About 2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron

2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron (PubChem CID 173313746) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron.

Molecular Properties

Compound Name2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron
PubChem CID173313746
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron
SMILESCCN(CCO)c1ccc(N)cc1.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C10H16N2O.H2O4S/c1-2-12(7-8-13)10-5-3-9(11)4-6-10;1-5(2,3)4/h3-6,13H,2,7-8,11H2,1H3;(H2,1,2,3,4)
InChIKeyKAJALVWKFPQZOO-UHFFFAOYSA-N
XLogP0.20
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron?
The IUPAC name of 2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron (CID 173313746) is 2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron.
What is the SMILES notation for 2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron?
The canonical SMILES for 2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron is CCN(CCO)c1ccc(N)cc1.O=S(=O)([O-])O.[H+].
What is the InChIKey of 2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron?
The InChIKey is KAJALVWKFPQZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O.H2O4S/c1-2-12(7-8-13)10-5-3-9(11)4-6-10;1-5(2,3)4/h3-6,13H,2,7-8,11H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron?
2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron has a molecular weight of 278.33 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-N-ethylanilino)ethanol;hydrogen sulfate;hydron is sourced from PubChem (CID 173313746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).