3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid

C12H16ClNO3 — CID 79391077

IUPAC3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid
SMILESCOc1ccc(NC(C)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-7(12(15)16)8(2)14-9-4-5-11(17-3)10(13)6-9/h4-8,14H,1-3H3,(H,15,16)
InChIKeyVUWIZVKUZGXTFU-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.87
Rot. Bonds5

About 3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid

3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid (PubChem CID 79391077) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid
PubChem CID79391077
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid
SMILESCOc1ccc(NC(C)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO3/c1-7(12(15)16)8(2)14-9-4-5-11(17-3)10(13)6-9/h4-8,14H,1-3H3,(H,15,16)
InChIKeyVUWIZVKUZGXTFU-UHFFFAOYSA-N
XLogP2.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid
CID 112519196
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide
CID 43087356
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953305
(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
CID 83194842
methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate
CID 83107488
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methoxyanilino)propanamide
CID 55430557
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468596
methyl 4-(3-chloro-4-methoxyanilino)benzoate
CID 175119032
2-(3-chloro-4-methoxyanilino)-N-pentylpropanamide
CID 43113186

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid?
The IUPAC name of 3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid (CID 79391077) is 3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid?
The canonical SMILES for 3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid is COc1ccc(NC(C)C(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid?
The InChIKey is VUWIZVKUZGXTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-7(12(15)16)8(2)14-9-4-5-11(17-3)10(13)6-9/h4-8,14H,1-3H3,(H,15,16).
What are the key properties of 3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid?
3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid is sourced from PubChem (CID 79391077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).