2-(methylamino)ethanol;methyl hydrogen sulfate

C4H13NO5S — CID 86001680

IUPAC2-(methylamino)ethanol;methyl hydrogen sulfate
SMILESCNCCO.COS(=O)(=O)O
InChIInChI=1S/C3H9NO.CH4O4S/c1-4-2-3-5;1-5-6(2,3)4/h4-5H,2-3H2,1H3;1H3,(H,2,3,4)
InChIKeyGNRKVLMFBDYHJW-UHFFFAOYSA-N
MW187.22 g/mol
LogP-1.37
Rot. Bonds3

About 2-(methylamino)ethanol;methyl hydrogen sulfate

2-(methylamino)ethanol;methyl hydrogen sulfate (PubChem CID 86001680) has the molecular formula C4H13NO5S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-(methylamino)ethanol;methyl hydrogen sulfate.

Molecular Properties

Compound Name2-(methylamino)ethanol;methyl hydrogen sulfate
PubChem CID86001680
Molecular FormulaC4H13NO5S
Molecular Weight187.22 g/mol
Exact Mass187.05
IUPAC Name2-(methylamino)ethanol;methyl hydrogen sulfate
SMILESCNCCO.COS(=O)(=O)O
InChIInChI=1S/C3H9NO.CH4O4S/c1-4-2-3-5;1-5-6(2,3)4/h4-5H,2-3H2,1H3;1H3,(H,2,3,4)
InChIKeyGNRKVLMFBDYHJW-UHFFFAOYSA-N
XLogP-1.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;2-(methylamino)ethanol;sulfuric acid
CID 175379230
N,N-dimethylmethanamine;methyl hydrogen sulfate;N-methylpropan-1-amine
CID 174472980
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
2-(methylamino)ethanol;platinum
CID 174353574
2-(methylamino)ethanol;nobelium
CID 59962769
methane;2-(methylamino)ethanol
CID 158004537
carbonic acid;2-(methylamino)ethanol
CID 87131288
dioxotitanium;2-(methylamino)ethanol
CID 174872921
methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
bis(dihydroxy(oxo)phosphanium);2-(methylamino)ethanol
CID 88596466
2-(methylamino)ethanol;oxalic acid
CID 11506516

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethanol;methyl hydrogen sulfate?
The IUPAC name of 2-(methylamino)ethanol;methyl hydrogen sulfate (CID 86001680) is 2-(methylamino)ethanol;methyl hydrogen sulfate.
What is the SMILES notation for 2-(methylamino)ethanol;methyl hydrogen sulfate?
The canonical SMILES for 2-(methylamino)ethanol;methyl hydrogen sulfate is CNCCO.COS(=O)(=O)O.
What is the InChIKey of 2-(methylamino)ethanol;methyl hydrogen sulfate?
The InChIKey is GNRKVLMFBDYHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO.CH4O4S/c1-4-2-3-5;1-5-6(2,3)4/h4-5H,2-3H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-(methylamino)ethanol;methyl hydrogen sulfate?
2-(methylamino)ethanol;methyl hydrogen sulfate has a molecular weight of 187.22 g/mol, XLogP of -1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethanol;methyl hydrogen sulfate is sourced from PubChem (CID 86001680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).