3-[1-(1-adamantyl)ethylamino]propanoic acid

C15H25NO2 — CID 43084555

IUPAC3-[1-(1-adamantyl)ethylamino]propanoic acid
SMILESCC(NCCC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NO2/c1-10(16-3-2-14(17)18)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13,16H,2-9H2,1H3,(H,17,18)
InChIKeyGISGMEPQBUHVGR-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.66
Rot. Bonds5

About 3-[1-(1-adamantyl)ethylamino]propanoic acid

3-[1-(1-adamantyl)ethylamino]propanoic acid (PubChem CID 43084555) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[1-(1-adamantyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-adamantyl)ethylamino]propanoic acid
PubChem CID43084555
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-[1-(1-adamantyl)ethylamino]propanoic acid
SMILESCC(NCCC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NO2/c1-10(16-3-2-14(17)18)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13,16H,2-9H2,1H3,(H,17,18)
InChIKeyGISGMEPQBUHVGR-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-adamantyl)ethylamino]propanoic acid?
The IUPAC name of 3-[1-(1-adamantyl)ethylamino]propanoic acid (CID 43084555) is 3-[1-(1-adamantyl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[1-(1-adamantyl)ethylamino]propanoic acid?
The canonical SMILES for 3-[1-(1-adamantyl)ethylamino]propanoic acid is CC(NCCC(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-(1-adamantyl)ethylamino]propanoic acid?
The InChIKey is GISGMEPQBUHVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-10(16-3-2-14(17)18)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13,16H,2-9H2,1H3,(H,17,18).
What are the key properties of 3-[1-(1-adamantyl)ethylamino]propanoic acid?
3-[1-(1-adamantyl)ethylamino]propanoic acid has a molecular weight of 251.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-adamantyl)ethylamino]propanoic acid is sourced from PubChem (CID 43084555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).