3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid

C15H25NO2 — CID 23009214

IUPAC3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid
SMILESCC12CC3CC(C)(C1)CC(NCCC(=O)O)(C3)C2
InChIInChI=1S/C15H25NO2/c1-13-5-11-6-14(2,8-13)10-15(7-11,9-13)16-4-3-12(17)18/h11,16H,3-10H2,1-2H3,(H,17,18)
InChIKeyGAFDBPAOGMHKQG-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.80
Rot. Bonds4

About 3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid

3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid (PubChem CID 23009214) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid
PubChem CID23009214
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid
SMILESCC12CC3CC(C)(C1)CC(NCCC(=O)O)(C3)C2
InChIInChI=1S/C15H25NO2/c1-13-5-11-6-14(2,8-13)10-15(7-11,9-13)16-4-3-12(17)18/h11,16H,3-10H2,1-2H3,(H,17,18)
InChIKeyGAFDBPAOGMHKQG-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid (CID 23009214) is 3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid is CC12CC3CC(C)(C1)CC(NCCC(=O)O)(C3)C2.
What is the InChIKey of 3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid?
The InChIKey is GAFDBPAOGMHKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-13-5-11-6-14(2,8-13)10-15(7-11,9-13)16-4-3-12(17)18/h11,16H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid?
3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid has a molecular weight of 251.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1-adamantyl)amino]propanoic acid is sourced from PubChem (CID 23009214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).