3-[2-(1-adamantyl)ethylamino]propanoic acid

C15H25NO2 — CID 43386840

IUPAC3-[2-(1-adamantyl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NO2/c17-14(18)1-3-16-4-2-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13,16H,1-10H2,(H,17,18)
InChIKeyCOJHLGIIGOQMJW-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.66
Rot. Bonds6

About 3-[2-(1-adamantyl)ethylamino]propanoic acid

3-[2-(1-adamantyl)ethylamino]propanoic acid (PubChem CID 43386840) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-adamantyl)ethylamino]propanoic acid
PubChem CID43386840
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-[2-(1-adamantyl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NO2/c17-14(18)1-3-16-4-2-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13,16H,1-10H2,(H,17,18)
InChIKeyCOJHLGIIGOQMJW-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

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

Analyze 3-[2-(1-adamantyl)ethylamino]propanoic 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 3-[2-(1-adamantyl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(1-adamantyl)ethylamino]propanoic acid (CID 43386840) is 3-[2-(1-adamantyl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(1-adamantyl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(1-adamantyl)ethylamino]propanoic acid is O=C(O)CCNCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantyl)ethylamino]propanoic acid?
The InChIKey is COJHLGIIGOQMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c17-14(18)1-3-16-4-2-15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13,16H,1-10H2,(H,17,18).
What are the key properties of 3-[2-(1-adamantyl)ethylamino]propanoic acid?
3-[2-(1-adamantyl)ethylamino]propanoic acid has a molecular weight of 251.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)ethylamino]propanoic acid is sourced from PubChem (CID 43386840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).