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

C13H27NO3S — CID 139410636

IUPAC2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCC(CNC1(C)CCCCC1(C)C)CS(=O)(=O)O
InChIInChI=1S/C13H27NO3S/c1-11(10-18(15,16)17)9-14-13(4)8-6-5-7-12(13,2)3/h11,14H,5-10H2,1-4H3,(H,15,16,17)
InChIKeyXTIPATFHOYXHHX-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.46
Rot. Bonds5

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

2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid (PubChem CID 139410636) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid
PubChem CID139410636
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCC(CNC1(C)CCCCC1(C)C)CS(=O)(=O)O
InChIInChI=1S/C13H27NO3S/c1-11(10-18(15,16)17)9-14-13(4)8-6-5-7-12(13,2)3/h11,14H,5-10H2,1-4H3,(H,15,16,17)
InChIKeyXTIPATFHOYXHHX-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.46
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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Related Compounds

3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid
CID 139410617
2-methylbutane-1,4-disulfonic acid
CID 23460781
3-(butylamino)-2-methylpropane-1-sulfonic acid
CID 146216449
3-bromo-2-methylpropane-1-sulfonic acid
CID 173458122
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
3-anilino-2-methylpropane-1-sulfonic acid
CID 23361599
sodium 2-methyl-3-sulfopropan-1-olate
CID 141285329
pentane-1,2,3,4-tetrasulfonic acid
CID 175548897
4-amino-2-methylpentane-1-sulfonic acid
CID 89285888
3-methoxy-2-methylpropane-1-sulfonic acid
CID 118939015
bicyclo[3.1.1]heptane;2-methylpropane-1-sulfonic acid
CID 175440767
1-hydroxy-N-(2-hydroxypropyl)cyclopentane-1-carboxamide
CID 130676498

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid?
The IUPAC name of 2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid (CID 139410636) is 2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid is CC(CNC1(C)CCCCC1(C)C)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid?
The InChIKey is XTIPATFHOYXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-11(10-18(15,16)17)9-14-13(4)8-6-5-7-12(13,2)3/h11,14H,5-10H2,1-4H3,(H,15,16,17).
What are the key properties of 2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid?
2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid has a molecular weight of 277.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 139410636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).