2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid

C14H25NO3S — CID 11976064

IUPAC2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid
SMILESNCC(CC1C2CC3CC(C2)CC1C3)CS(=O)(=O)O
InChIInChI=1S/C14H25NO3S/c15-7-11(8-19(16,17)18)6-14-12-2-9-1-10(4-12)5-13(14)3-9/h9-14H,1-8,15H2,(H,16,17,18)
InChIKeyHVEFDUXLICVUOQ-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.91
Rot. Bonds5

About 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid

2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid (PubChem CID 11976064) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid
PubChem CID11976064
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid
SMILESNCC(CC1C2CC3CC(C2)CC1C3)CS(=O)(=O)O
InChIInChI=1S/C14H25NO3S/c15-7-11(8-19(16,17)18)6-14-12-2-9-1-10(4-12)5-13(14)3-9/h9-14H,1-8,15H2,(H,16,17,18)
InChIKeyHVEFDUXLICVUOQ-UHFFFAOYSA-N
XLogP1.91
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid?
The IUPAC name of 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid (CID 11976064) is 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid.
What is the SMILES notation for 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid?
The canonical SMILES for 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid is NCC(CC1C2CC3CC(C2)CC1C3)CS(=O)(=O)O.
What is the InChIKey of 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid?
The InChIKey is HVEFDUXLICVUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c15-7-11(8-19(16,17)18)6-14-12-2-9-1-10(4-12)5-13(14)3-9/h9-14H,1-8,15H2,(H,16,17,18).
What are the key properties of 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid?
2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid has a molecular weight of 287.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylmethyl)-3-aminopropane-1-sulfonic acid is sourced from PubChem (CID 11976064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).