1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate

C6H15Cl2NO5S — CID 175588944

IUPAC1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
SMILESCC(O)N(C)CC(Cl)Cl.COS(=O)(=O)O
InChIInChI=1S/C5H11Cl2NO.CH4O4S/c1-4(9)8(2)3-5(6)7;1-5-6(2,3)4/h4-5,9H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyZSKPADVTBNODDB-UHFFFAOYSA-N
MW284.16 g/mol
LogP0.50
Rot. Bonds4

About 1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate

1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate (PubChem CID 175588944) has the molecular formula C6H15Cl2NO5S and a molecular weight of 284.16 g/mol. Its IUPAC name is 1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate.

Molecular Properties

Compound Name1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
PubChem CID175588944
Molecular FormulaC6H15Cl2NO5S
Molecular Weight284.16 g/mol
Exact Mass283.00
IUPAC Name1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
SMILESCC(O)N(C)CC(Cl)Cl.COS(=O)(=O)O
InChIInChI=1S/C5H11Cl2NO.CH4O4S/c1-4(9)8(2)3-5(6)7;1-5-6(2,3)4/h4-5,9H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyZSKPADVTBNODDB-UHFFFAOYSA-N
XLogP0.50
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
CID 175588943
3-aminopropane-1,1,2-triol;methyl hydrogen sulfate
CID 175020131
methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
1-(methylamino)propan-2-ol;methyl hydrogen sulfate
CID 175742512
(2S)-1-[methyl(propan-2-yl)amino]propan-2-ol
CID 93346500
N,N-dimethylpropan-1-amine;methyl hydrogen sulfate
CID 174895397
N,N-diethoxymethanamine;methyl hydrogen sulfate
CID 173043351
2-[bis(2-hydroxyethyl)amino]propan-1-ol;methyl hydrogen sulfate
CID 159321918
azane;ethene;methyl hydrogen sulfate
CID 175445348
1-hydroxy-1-[1-hydroxyethyl(sulfamoyl)amino]ethane
CID 87205353
N,N-dimethylmethanamine;methyl hydrogen sulfate;N-methylpropan-1-amine
CID 174472980

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate?
The IUPAC name of 1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate (CID 175588944) is 1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate.
What is the SMILES notation for 1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate?
The canonical SMILES for 1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate is CC(O)N(C)CC(Cl)Cl.COS(=O)(=O)O.
What is the InChIKey of 1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate?
The InChIKey is ZSKPADVTBNODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2NO.CH4O4S/c1-4(9)8(2)3-5(6)7;1-5-6(2,3)4/h4-5,9H,3H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate?
1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate has a molecular weight of 284.16 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate is sourced from PubChem (CID 175588944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).