3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid

C12H25NO3S — CID 139410617

IUPAC3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid
SMILESCC(CNC1(C)CCCCC1C)CS(=O)(=O)O
InChIInChI=1S/C12H25NO3S/c1-10(9-17(14,15)16)8-13-12(3)7-5-4-6-11(12)2/h10-11,13H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyOCNDTVLUGODXLO-UHFFFAOYSA-N
MW263.40 g/mol
LogP2.07
Rot. Bonds5

About 3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid

3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid (PubChem CID 139410617) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid
PubChem CID139410617
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid
SMILESCC(CNC1(C)CCCCC1C)CS(=O)(=O)O
InChIInChI=1S/C12H25NO3S/c1-10(9-17(14,15)16)8-13-12(3)7-5-4-6-11(12)2/h10-11,13H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyOCNDTVLUGODXLO-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 52.07
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

(2R)-1-N-(1,2-dimethylcyclohexyl)propane-1,2-diamine
CID 130698780
2-methyl-3-[(1,2,2-trimethylcyclohexyl)amino]propane-1-sulfonic acid
CID 139410636
trans-methyl (1S,2S)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate
CID 97261633
trans-methyl (1R,2R)-2-methyl-2-[[(2S)-2-methylpentyl]amino]cyclohexane-1-carboxylate
CID 124743350
N-[(1S,2R)-2-(hydroxyamino)-1-methylcyclohexyl]hydroxylamine;sulfuric acid
CID 52997124
3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid
CID 129037301
2-methylbutane-1,4-disulfonic acid
CID 23460781
1-(1-amino-2-methylcyclohexyl)-3-methylbutan-2-ol
CID 164652728
2-methyl-1-(2-methylsulfonylpropanoylamino)cyclohexane-1-carboxylic acid
CID 104517539
2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546085
3-(butylamino)-2-methylpropane-1-sulfonic acid
CID 146216449
1,2-dimethylcyclohexane-1-sulfonamide
CID 146279121

Frequently Asked Questions

What is the IUPAC name of 3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid (CID 139410617) is 3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid is CC(CNC1(C)CCCCC1C)CS(=O)(=O)O.
What is the InChIKey of 3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is OCNDTVLUGODXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-10(9-17(14,15)16)8-13-12(3)7-5-4-6-11(12)2/h10-11,13H,4-9H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid?
3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 263.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2-dimethylcyclohexyl)amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 139410617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).