1-(methylamino)propan-2-ol;methyl hydrogen sulfate

C5H15NO5S — CID 175742512

IUPAC1-(methylamino)propan-2-ol;methyl hydrogen sulfate
SMILESCNCC(C)O.COS(=O)(=O)O
InChIInChI=1S/C4H11NO.CH4O4S/c1-4(6)3-5-2;1-5-6(2,3)4/h4-6H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeySEFKJKWFRHOCIK-UHFFFAOYSA-N
MW201.24 g/mol
LogP-0.98
Rot. Bonds3

About 1-(methylamino)propan-2-ol;methyl hydrogen sulfate

1-(methylamino)propan-2-ol;methyl hydrogen sulfate (PubChem CID 175742512) has the molecular formula C5H15NO5S and a molecular weight of 201.24 g/mol. Its IUPAC name is 1-(methylamino)propan-2-ol;methyl hydrogen sulfate.

Molecular Properties

Compound Name1-(methylamino)propan-2-ol;methyl hydrogen sulfate
PubChem CID175742512
Molecular FormulaC5H15NO5S
Molecular Weight201.24 g/mol
Exact Mass201.07
IUPAC Name1-(methylamino)propan-2-ol;methyl hydrogen sulfate
SMILESCNCC(C)O.COS(=O)(=O)O
InChIInChI=1S/C4H11NO.CH4O4S/c1-4(6)3-5-2;1-5-6(2,3)4/h4-6H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeySEFKJKWFRHOCIK-UHFFFAOYSA-N
XLogP-0.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 5-0.98
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

butan-2-ol;1-(methylamino)propan-2-ol
CID 143199215
2-(methylamino)ethanol;methyl hydrogen sulfate
CID 86001680
methyl hydrogen sulfate;hydrobromide
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copper;methyl hydrogen sulfate
CID 175275891
1-aminopropan-1-ol;1-(methylamino)propan-2-ol
CID 87558046
N-ethylethanamine;methyl hydrogen sulfate
CID 88690329
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
N,N-dimethylmethanamine;methyl hydrogen sulfate;N-methylpropan-1-amine
CID 174472980
sodium;hydride;1-(methylamino)propane-2-sulfonic acid
CID 174188529
3-aminopropane-1,1,2-triol;methyl hydrogen sulfate
CID 175020131
1,2-bis(methylamino)ethanesulfonic acid
CID 141250999
azane;ethene;methyl hydrogen sulfate
CID 175445348

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)propan-2-ol;methyl hydrogen sulfate?
The IUPAC name of 1-(methylamino)propan-2-ol;methyl hydrogen sulfate (CID 175742512) is 1-(methylamino)propan-2-ol;methyl hydrogen sulfate.
What is the SMILES notation for 1-(methylamino)propan-2-ol;methyl hydrogen sulfate?
The canonical SMILES for 1-(methylamino)propan-2-ol;methyl hydrogen sulfate is CNCC(C)O.COS(=O)(=O)O.
What is the InChIKey of 1-(methylamino)propan-2-ol;methyl hydrogen sulfate?
The InChIKey is SEFKJKWFRHOCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO.CH4O4S/c1-4(6)3-5-2;1-5-6(2,3)4/h4-6H,3H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-(methylamino)propan-2-ol;methyl hydrogen sulfate?
1-(methylamino)propan-2-ol;methyl hydrogen sulfate has a molecular weight of 201.24 g/mol, XLogP of -0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)propan-2-ol;methyl hydrogen sulfate is sourced from PubChem (CID 175742512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).