3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid

C11H23NO3S — CID 88896171

IUPAC3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCC1CCC(C)C(NCCCS(=O)(=O)O)C1
InChIInChI=1S/C11H23NO3S/c1-9-4-5-10(2)11(8-9)12-6-3-7-16(13,14)15/h9-12H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyFKFAKPVTNHHSSO-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.68
Rot. Bonds5

About 3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid

3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid (PubChem CID 88896171) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid
PubChem CID88896171
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCC1CCC(C)C(NCCCS(=O)(=O)O)C1
InChIInChI=1S/C11H23NO3S/c1-9-4-5-10(2)11(8-9)12-6-3-7-16(13,14)15/h9-12H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyFKFAKPVTNHHSSO-UHFFFAOYSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylcyclohexyl)-N',N'-dimethylethane-1,2-diamine
CID 64776142
N-dodecyl-2,4-dimethylcyclohexan-1-amine
CID 63995317
4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid
CID 146217764
2,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-amine
CID 64762279
4-(4-methylcyclohexyl)butane-1-sulfonic acid
CID 58052902
6-[(5-methyl-2-propan-2-ylcyclohexyl)amino]hexan-1-ol
CID 103922216
3-(cyclohexylamino)propane-1-sulfonic acid;N,N-diethylethanamine
CID 87233170
N'-butan-2-yl-N-(2,5-dimethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 114132559
2,5-dimethyl-N-(3-methyl-2-propan-2-ylbutyl)cyclohexan-1-amine
CID 102904416
N-heptyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43223218
4-methyl-2-methylsulfonyl-N-propylcyclohexan-1-amine
CID 62784580
N-hex-5-ynyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 114158519

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid (CID 88896171) is 3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid is CC1CCC(C)C(NCCCS(=O)(=O)O)C1.
What is the InChIKey of 3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid?
The InChIKey is FKFAKPVTNHHSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-9-4-5-10(2)11(8-9)12-6-3-7-16(13,14)15/h9-12H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid?
3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 88896171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).