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

C16H27NO2 — CID 43536584

IUPAC3-[1-(1-adamantyl)ethylamino]butanoic acid
SMILESCC(CC(=O)O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO2/c1-10(3-15(18)19)17-11(2)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14,17H,3-9H2,1-2H3,(H,18,19)
InChIKeyLTLUOKVFELZILU-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.04
Rot. Bonds5

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

3-[1-(1-adamantyl)ethylamino]butanoic acid (PubChem CID 43536584) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-[1-(1-adamantyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[1-(1-adamantyl)ethylamino]butanoic acid
PubChem CID43536584
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name3-[1-(1-adamantyl)ethylamino]butanoic acid
SMILESCC(CC(=O)O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO2/c1-10(3-15(18)19)17-11(2)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14,17H,3-9H2,1-2H3,(H,18,19)
InChIKeyLTLUOKVFELZILU-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.04
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]butanoic acid?
The IUPAC name of 3-[1-(1-adamantyl)ethylamino]butanoic acid (CID 43536584) is 3-[1-(1-adamantyl)ethylamino]butanoic acid.
What is the SMILES notation for 3-[1-(1-adamantyl)ethylamino]butanoic acid?
The canonical SMILES for 3-[1-(1-adamantyl)ethylamino]butanoic acid is CC(CC(=O)O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-(1-adamantyl)ethylamino]butanoic acid?
The InChIKey is LTLUOKVFELZILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-10(3-15(18)19)17-11(2)16-7-12-4-13(8-16)6-14(5-12)9-16/h10-14,17H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(1-adamantyl)ethylamino]butanoic acid?
3-[1-(1-adamantyl)ethylamino]butanoic acid has a molecular weight of 265.40 g/mol, XLogP of 3.04, 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]butanoic acid is sourced from PubChem (CID 43536584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).