2-(N-ethyl-2-methylanilino)ethanol sulfate

C11H17NO5S-2 — CID 19002397

IUPAC2-(N-ethyl-2-methylanilino)ethanol sulfate
SMILESCCN(CCO)c1ccccc1C.O=S(=O)([O-])[O-]
InChIInChI=1S/C11H17NO.H2O4S/c1-3-12(8-9-13)11-7-5-4-6-10(11)2;1-5(2,3)4/h4-7,13H,3,8-9H2,1-2H3;(H2,1,2,3,4)/p-2
InChIKeyVQALKNOYSIDTNO-UHFFFAOYSA-L
MW275.33 g/mol
LogP0.48
Rot. Bonds4

About 2-(N-ethyl-2-methylanilino)ethanol sulfate

2-(N-ethyl-2-methylanilino)ethanol sulfate (PubChem CID 19002397) has the molecular formula C11H17NO5S-2 and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-(N-ethyl-2-methylanilino)ethanol sulfate.

Molecular Properties

Compound Name2-(N-ethyl-2-methylanilino)ethanol sulfate
PubChem CID19002397
Molecular FormulaC11H17NO5S-2
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name2-(N-ethyl-2-methylanilino)ethanol sulfate
SMILESCCN(CCO)c1ccccc1C.O=S(=O)([O-])[O-]
InChIInChI=1S/C11H17NO.H2O4S/c1-3-12(8-9-13)11-7-5-4-6-10(11)2;1-5(2,3)4/h4-7,13H,3,8-9H2,1-2H3;(H2,1,2,3,4)/p-2
InChIKeyVQALKNOYSIDTNO-UHFFFAOYSA-L
XLogP0.48
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

4-(N-ethyl-2-methylanilino)butan-2-one
CID 28948801
2-(2-chloro-N-ethylanilino)ethanol
CID 70558139
1-[N-(2-hydroxyethyl)-2-methylanilino]propan-2-ol
CID 14569262
2-[ethyl(propyl)amino]-6-methylbenzaldehyde
CID 142972786
1-(2-hydroxyethyl)-1-(2-methylphenyl)urea
CID 14685232
methyl 4-(N-ethyl-2-methylanilino)butanoate
CID 43377722
2-(2-amino-N-ethyl-3-methylsulfonylanilino)ethanol
CID 82002299
2-(N-ethyl-2-methyl-6-nitroanilino)ethanol
CID 115553982
4-(diethylsulfamoyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]benzamide
CID 55725426
N'-ethyl-N'-(2-methylphenyl)-N-propylethane-1,2-diamine
CID 61386867
N-(2-hydroxyethyl)-N-(2-methylphenyl)benzamide
CID 91188754
2-[2-[(1R)-1-aminoethyl]-N-ethylanilino]ethanol
CID 78934890

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-2-methylanilino)ethanol sulfate?
The IUPAC name of 2-(N-ethyl-2-methylanilino)ethanol sulfate (CID 19002397) is 2-(N-ethyl-2-methylanilino)ethanol sulfate.
What is the SMILES notation for 2-(N-ethyl-2-methylanilino)ethanol sulfate?
The canonical SMILES for 2-(N-ethyl-2-methylanilino)ethanol sulfate is CCN(CCO)c1ccccc1C.O=S(=O)([O-])[O-].
What is the InChIKey of 2-(N-ethyl-2-methylanilino)ethanol sulfate?
The InChIKey is VQALKNOYSIDTNO-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H17NO.H2O4S/c1-3-12(8-9-13)11-7-5-4-6-10(11)2;1-5(2,3)4/h4-7,13H,3,8-9H2,1-2H3;(H2,1,2,3,4)/p-2.
What are the key properties of 2-(N-ethyl-2-methylanilino)ethanol sulfate?
2-(N-ethyl-2-methylanilino)ethanol sulfate has a molecular weight of 275.33 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-2-methylanilino)ethanol sulfate is sourced from PubChem (CID 19002397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).