4-(2,5-dichloro-4-methylanilino)butanoic acid

C11H13Cl2NO2 — CID 104726866

IUPAC4-(2,5-dichloro-4-methylanilino)butanoic acid
SMILESCc1cc(Cl)c(NCCCC(=O)O)cc1Cl
InChIInChI=1S/C11H13Cl2NO2/c1-7-5-9(13)10(6-8(7)12)14-4-2-3-11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyPJKJGDBUZQWZRT-UHFFFAOYSA-N
MW262.14 g/mol
LogP3.58
Rot. Bonds5

About 4-(2,5-dichloro-4-methylanilino)butanoic acid

4-(2,5-dichloro-4-methylanilino)butanoic acid (PubChem CID 104726866) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is 4-(2,5-dichloro-4-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dichloro-4-methylanilino)butanoic acid
PubChem CID104726866
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name4-(2,5-dichloro-4-methylanilino)butanoic acid
SMILESCc1cc(Cl)c(NCCCC(=O)O)cc1Cl
InChIInChI=1S/C11H13Cl2NO2/c1-7-5-9(13)10(6-8(7)12)14-4-2-3-11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyPJKJGDBUZQWZRT-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 53.58
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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Related Compounds

4-(2,5-dichloro-4-methylanilino)-N-methylbutanamide
CID 113445823
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
2,5-dichloro-4-methyl-N-octylaniline
CID 113445759
2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline
CID 115969674
4-(2-chloro-4-fluoroanilino)butanoic acid
CID 18072403
3-(2-chloro-4-fluoro-5-methylanilino)propanoic acid
CID 130520765
5-(4-chloro-2-methylanilino)pentanoic acid
CID 28972078
2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline
CID 104726565
2,5-dichloro-N-(2-methoxyethyl)-4-methylaniline
CID 104726849
methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 43377816
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
5-(2,5-dichloro-4-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 104727352

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-4-methylanilino)butanoic acid?
The IUPAC name of 4-(2,5-dichloro-4-methylanilino)butanoic acid (CID 104726866) is 4-(2,5-dichloro-4-methylanilino)butanoic acid.
What is the SMILES notation for 4-(2,5-dichloro-4-methylanilino)butanoic acid?
The canonical SMILES for 4-(2,5-dichloro-4-methylanilino)butanoic acid is Cc1cc(Cl)c(NCCCC(=O)O)cc1Cl.
What is the InChIKey of 4-(2,5-dichloro-4-methylanilino)butanoic acid?
The InChIKey is PJKJGDBUZQWZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-7-5-9(13)10(6-8(7)12)14-4-2-3-11(15)16/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-(2,5-dichloro-4-methylanilino)butanoic acid?
4-(2,5-dichloro-4-methylanilino)butanoic acid has a molecular weight of 262.14 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloro-4-methylanilino)butanoic acid is sourced from PubChem (CID 104726866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).