3-methylbutan-1-amine;sulfuric acid

C5H15NO4S — CID 20836351

IUPAC3-methylbutan-1-amine;sulfuric acid
SMILESCC(C)CCN.O=S(=O)(O)O
InChIInChI=1S/C5H13N.H2O4S/c1-5(2)3-4-6;1-5(2,3)4/h5H,3-4,6H2,1-2H3;(H2,1,2,3,4)
InChIKeyXWDYRUZLCTUOJE-UHFFFAOYSA-N
MW185.24 g/mol
LogP0.34
Rot. Bonds2

About 3-methylbutan-1-amine;sulfuric acid

3-methylbutan-1-amine;sulfuric acid (PubChem CID 20836351) has the molecular formula C5H15NO4S and a molecular weight of 185.24 g/mol. Its IUPAC name is 3-methylbutan-1-amine;sulfuric acid.

Molecular Properties

Compound Name3-methylbutan-1-amine;sulfuric acid
PubChem CID20836351
Molecular FormulaC5H15NO4S
Molecular Weight185.24 g/mol
Exact Mass185.07
IUPAC Name3-methylbutan-1-amine;sulfuric acid
SMILESCC(C)CCN.O=S(=O)(O)O
InChIInChI=1S/C5H13N.H2O4S/c1-5(2)3-4-6;1-5(2,3)4/h5H,3-4,6H2,1-2H3;(H2,1,2,3,4)
InChIKeyXWDYRUZLCTUOJE-UHFFFAOYSA-N
XLogP0.34
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-1-amine;sulfuric acid?
The IUPAC name of 3-methylbutan-1-amine;sulfuric acid (CID 20836351) is 3-methylbutan-1-amine;sulfuric acid.
What is the SMILES notation for 3-methylbutan-1-amine;sulfuric acid?
The canonical SMILES for 3-methylbutan-1-amine;sulfuric acid is CC(C)CCN.O=S(=O)(O)O.
What is the InChIKey of 3-methylbutan-1-amine;sulfuric acid?
The InChIKey is XWDYRUZLCTUOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.H2O4S/c1-5(2)3-4-6;1-5(2,3)4/h5H,3-4,6H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 3-methylbutan-1-amine;sulfuric acid?
3-methylbutan-1-amine;sulfuric acid has a molecular weight of 185.24 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-1-amine;sulfuric acid is sourced from PubChem (CID 20836351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).