2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid

C11H23NO3S — CID 139410620

IUPAC2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCC1CCCC(NC(C(C)C)S(=O)(=O)O)C1
InChIInChI=1S/C11H23NO3S/c1-8(2)11(16(13,14)15)12-10-6-4-5-9(3)7-10/h8-12H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyROFPOPLRQXXLQR-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.02
Rot. Bonds4

About 2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid

2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid (PubChem CID 139410620) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid
PubChem CID139410620
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCC1CCCC(NC(C(C)C)S(=O)(=O)O)C1
InChIInChI=1S/C11H23NO3S/c1-8(2)11(16(13,14)15)12-10-6-4-5-9(3)7-10/h8-12H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyROFPOPLRQXXLQR-UHFFFAOYSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid?
The IUPAC name of 2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid (CID 139410620) is 2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid is CC1CCCC(NC(C(C)C)S(=O)(=O)O)C1.
What is the InChIKey of 2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid?
The InChIKey is ROFPOPLRQXXLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-8(2)11(16(13,14)15)12-10-6-4-5-9(3)7-10/h8-12H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid?
2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 139410620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).