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

C14H25NO3S — CID 11976063

IUPAC2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid
SMILESNCC(CC12CC3CC(CC(C3)C1)C2)CS(=O)(=O)O
InChIInChI=1S/C14H25NO3S/c15-8-13(9-19(16,17)18)7-14-4-10-1-11(5-14)3-12(2-10)6-14/h10-13H,1-9,15H2,(H,16,17,18)
InChIKeyJNTLOSFTDHMLGQ-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.06
Rot. Bonds5

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

2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid (PubChem CID 11976063) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid
PubChem CID11976063
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid
SMILESNCC(CC12CC3CC(CC(C3)C1)C2)CS(=O)(=O)O
InChIInChI=1S/C14H25NO3S/c15-8-13(9-19(16,17)18)7-14-4-10-1-11(5-14)3-12(2-10)6-14/h10-13H,1-9,15H2,(H,16,17,18)
InChIKeyJNTLOSFTDHMLGQ-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid?
The IUPAC name of 2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid (CID 11976063) is 2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid.
What is the SMILES notation for 2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid?
The canonical SMILES for 2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid is NCC(CC12CC3CC(CC(C3)C1)C2)CS(=O)(=O)O.
What is the InChIKey of 2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid?
The InChIKey is JNTLOSFTDHMLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c15-8-13(9-19(16,17)18)7-14-4-10-1-11(5-14)3-12(2-10)6-14/h10-13H,1-9,15H2,(H,16,17,18).
What are the key properties of 2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid?
2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid has a molecular weight of 287.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-3-aminopropane-1-sulfonic acid is sourced from PubChem (CID 11976063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).