4-(2,4-dimethylanilino)butanoic acid

C12H17NO2 — CID 18072982

IUPAC4-(2,4-dimethylanilino)butanoic acid
SMILESCc1ccc(NCCCC(=O)O)c(C)c1
InChIInChI=1S/C12H17NO2/c1-9-5-6-11(10(2)8-9)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyKUMRAPXWRHAQDM-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.58
Rot. Bonds5

About 4-(2,4-dimethylanilino)butanoic acid

4-(2,4-dimethylanilino)butanoic acid (PubChem CID 18072982) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-(2,4-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylanilino)butanoic acid
PubChem CID18072982
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-(2,4-dimethylanilino)butanoic acid
SMILESCc1ccc(NCCCC(=O)O)c(C)c1
InChIInChI=1S/C12H17NO2/c1-9-5-6-11(10(2)8-9)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyKUMRAPXWRHAQDM-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.58
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-(2,4-dimethylanilino)butanoic acid?
The IUPAC name of 4-(2,4-dimethylanilino)butanoic acid (CID 18072982) is 4-(2,4-dimethylanilino)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethylanilino)butanoic acid?
The canonical SMILES for 4-(2,4-dimethylanilino)butanoic acid is Cc1ccc(NCCCC(=O)O)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylanilino)butanoic acid?
The InChIKey is KUMRAPXWRHAQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-5-6-11(10(2)8-9)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(2,4-dimethylanilino)butanoic acid?
4-(2,4-dimethylanilino)butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylanilino)butanoic acid is sourced from PubChem (CID 18072982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).