2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid

C14H27NO3S — CID 147028461

IUPAC2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
SMILESCC1CC2CCC(CC(CN)CS(=O)(=O)O)C(C1)C2
InChIInChI=1S/C14H27NO3S/c1-10-4-11-2-3-13(14(5-10)6-11)7-12(8-15)9-19(16,17)18/h10-14H,2-9,15H2,1H3,(H,16,17,18)
InChIKeyAXCQSJHXCIBPDR-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.30
Rot. Bonds5

About 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid

2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid (PubChem CID 147028461) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
PubChem CID147028461
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
SMILESCC1CC2CCC(CC(CN)CS(=O)(=O)O)C(C1)C2
InChIInChI=1S/C14H27NO3S/c1-10-4-11-2-3-13(14(5-10)6-11)7-12(8-15)9-19(16,17)18/h10-14H,2-9,15H2,1H3,(H,16,17,18)
InChIKeyAXCQSJHXCIBPDR-UHFFFAOYSA-N
XLogP2.30
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid with MolForge

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Related Compounds

3-Amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid
CID 148725123
4-Amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid
CID 149053840
2-(2-Adamantylmethyl)-3-aminopropane-1-sulfonic acid
CID 11976064
4-(2-Adamantyl)-3-aminobutane-1-sulfonic acid
CID 11976929
[9-(Aminomethyl)-9-bicyclo[3.3.1]nonanyl]methanesulfonamide
CID 21888241
[9-(Aminomethyl)-9-bicyclo[3.3.1]nonanyl]methanesulfonic acid
CID 21888421
3-(2-Adamantyl)-3-aminopropane-1-sulfonic acid
CID 58052689
2-(2-Adamantyl)-3-aminopropane-1-sulfonic acid
CID 58052719
1-(2-Adamantyl)-4-aminobutane-2-sulfonic acid
CID 58052854
2-(Aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid
CID 58052959
3-(Aminomethyl)bicyclo[2.2.2]octane-2-sulfonic acid
CID 58052964
3-(Aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid
CID 87095521

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
The IUPAC name of 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid (CID 147028461) is 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
The canonical SMILES for 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid is CC1CC2CCC(CC(CN)CS(=O)(=O)O)C(C1)C2.
What is the InChIKey of 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
The InChIKey is AXCQSJHXCIBPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-10-4-11-2-3-13(14(5-10)6-11)7-12(8-15)9-19(16,17)18/h10-14H,2-9,15H2,1H3,(H,16,17,18).
What are the key properties of 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid has a molecular weight of 289.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(7-methyl-2-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid is sourced from PubChem (CID 147028461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).