2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid

C9H19NO3S — CID 58052959

IUPAC2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid
SMILESCC1CC(CN)C(S(=O)(=O)O)CC1C
InChIInChI=1S/C9H19NO3S/c1-6-3-8(5-10)9(4-7(6)2)14(11,12)13/h6-9H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyOEFQKXREUXILAP-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.88
Rot. Bonds2

About 2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid

2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid (PubChem CID 58052959) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid
PubChem CID58052959
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid
SMILESCC1CC(CN)C(S(=O)(=O)O)CC1C
InChIInChI=1S/C9H19NO3S/c1-6-3-8(5-10)9(4-7(6)2)14(11,12)13/h6-9H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyOEFQKXREUXILAP-UHFFFAOYSA-N
XLogP0.88
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.88
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-(Aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid
CID 58052964
3-(Aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate
CID 59508928
3-(Aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid
CID 87095521
6-(Azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid
CID 89469113
3-amino-3-[(1R,2S)-2-methylcyclohexyl]propane-1-sulfonic acid
CID 90717867
3-Amino-3-(4-methylcyclohexyl)propane-1-sulfonic acid
CID 90801216
3-Amino-3-(2,3-dimethylcyclohexyl)propane-1-sulfonic acid
CID 91553454
3-Amino-2-cyclohexylpropane-1-sulfonic acid
CID 117721452
3-aminopropane-1-sulfonic acid;ethane;(2S)-1,1,2,5-tetramethylcyclohexane
CID 142978341
2-(Aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
CID 147028461
1-Amino-3-(4-tert-butylcyclohexyl)butane-2-sulfonic acid
CID 150054687
1-Amino-3-(4-tert-butylcyclohexyl)butane-1-sulfonic acid
CID 150197736

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid?
The IUPAC name of 2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid (CID 58052959) is 2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid.
What is the SMILES notation for 2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid?
The canonical SMILES for 2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid is CC1CC(CN)C(S(=O)(=O)O)CC1C.
What is the InChIKey of 2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid?
The InChIKey is OEFQKXREUXILAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-6-3-8(5-10)9(4-7(6)2)14(11,12)13/h6-9H,3-5,10H2,1-2H3,(H,11,12,13).
What are the key properties of 2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid?
2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid is sourced from PubChem (CID 58052959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).