3-(2,5-dichloro-4-methylanilino)butanoic acid

C11H13Cl2NO2 — CID 104726951

IUPAC3-(2,5-dichloro-4-methylanilino)butanoic acid
SMILESCc1cc(Cl)c(NC(C)CC(=O)O)cc1Cl
InChIInChI=1S/C11H13Cl2NO2/c1-6-3-9(13)10(5-8(6)12)14-7(2)4-11(15)16/h3,5,7,14H,4H2,1-2H3,(H,15,16)
InChIKeyJVYJKSADFFLTKX-UHFFFAOYSA-N
MW262.14 g/mol
LogP3.58
Rot. Bonds4

About 3-(2,5-dichloro-4-methylanilino)butanoic acid

3-(2,5-dichloro-4-methylanilino)butanoic acid (PubChem CID 104726951) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is 3-(2,5-dichloro-4-methylanilino)butanoic acid.

Molecular Properties

Compound Name3-(2,5-dichloro-4-methylanilino)butanoic acid
PubChem CID104726951
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name3-(2,5-dichloro-4-methylanilino)butanoic acid
SMILESCc1cc(Cl)c(NC(C)CC(=O)O)cc1Cl
InChIInChI=1S/C11H13Cl2NO2/c1-6-3-9(13)10(5-8(6)12)14-7(2)4-11(15)16/h3,5,7,14H,4H2,1-2H3,(H,15,16)
InChIKeyJVYJKSADFFLTKX-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

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Related Compounds

2,5-dichloro-N-(1-methoxypropan-2-yl)-4-methylaniline
CID 104726031
(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104727737
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535
3-(4-fluoro-2-methylanilino)butanoic acid
CID 43536774
2,5-dichloro-4-methyl-N-nonan-2-ylaniline
CID 104726304
N-tert-butyl-2-(2,5-dichloro-4-methylanilino)propanamide
CID 104726706
2,5-dichloro-4-methyl-N-(3-methylpentan-2-yl)aniline
CID 104726239
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957
2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
CID 104727934
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
3-(3,4-dimethylanilino)butanoic acid
CID 12999033

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-4-methylanilino)butanoic acid?
The IUPAC name of 3-(2,5-dichloro-4-methylanilino)butanoic acid (CID 104726951) is 3-(2,5-dichloro-4-methylanilino)butanoic acid.
What is the SMILES notation for 3-(2,5-dichloro-4-methylanilino)butanoic acid?
The canonical SMILES for 3-(2,5-dichloro-4-methylanilino)butanoic acid is Cc1cc(Cl)c(NC(C)CC(=O)O)cc1Cl.
What is the InChIKey of 3-(2,5-dichloro-4-methylanilino)butanoic acid?
The InChIKey is JVYJKSADFFLTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-6-3-9(13)10(5-8(6)12)14-7(2)4-11(15)16/h3,5,7,14H,4H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,5-dichloro-4-methylanilino)butanoic acid?
3-(2,5-dichloro-4-methylanilino)butanoic acid has a molecular weight of 262.14 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-4-methylanilino)butanoic acid is sourced from PubChem (CID 104726951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).