4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid

C16H27NO2 — CID 79998249

IUPAC4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid
SMILESCC12CC3CC(C)(C1)CC(NCCCC(=O)O)(C3)C2
InChIInChI=1S/C16H27NO2/c1-14-6-12-7-15(2,9-14)11-16(8-12,10-14)17-5-3-4-13(18)19/h12,17H,3-11H2,1-2H3,(H,18,19)
InChIKeyNTXIAOXGYVMUTD-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.19
Rot. Bonds5

About 4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid

4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid (PubChem CID 79998249) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid
PubChem CID79998249
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid
SMILESCC12CC3CC(C)(C1)CC(NCCCC(=O)O)(C3)C2
InChIInChI=1S/C16H27NO2/c1-14-6-12-7-15(2,9-14)11-16(8-12,10-14)17-5-3-4-13(18)19/h12,17H,3-11H2,1-2H3,(H,18,19)
InChIKeyNTXIAOXGYVMUTD-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid?
The IUPAC name of 4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid (CID 79998249) is 4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid?
The canonical SMILES for 4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid is CC12CC3CC(C)(C1)CC(NCCCC(=O)O)(C3)C2.
What is the InChIKey of 4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid?
The InChIKey is NTXIAOXGYVMUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-14-6-12-7-15(2,9-14)11-16(8-12,10-14)17-5-3-4-13(18)19/h12,17H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid?
4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid has a molecular weight of 265.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid is sourced from PubChem (CID 79998249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).