2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid

C17H18ClNO2 — CID 60991671

IUPAC2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid
SMILESCCC(Nc1cccc(Cl)c1)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C17H18ClNO2/c1-3-17(16(20)21,13-9-7-12(2)8-10-13)19-15-6-4-5-14(18)11-15/h4-11,19H,3H2,1-2H3,(H,20,21)
InChIKeyMGPCVFZOZIVKER-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.45
Rot. Bonds5

About 2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid

2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid (PubChem CID 60991671) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid
PubChem CID60991671
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid
SMILESCCC(Nc1cccc(Cl)c1)(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C17H18ClNO2/c1-3-17(16(20)21,13-9-7-12(2)8-10-13)19-15-6-4-5-14(18)11-15/h4-11,19H,3H2,1-2H3,(H,20,21)
InChIKeyMGPCVFZOZIVKER-UHFFFAOYSA-N
XLogP4.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid
CID 60993922
2-(3-chloroanilino)-2-(4-chlorophenyl)butanamide
CID 60996840
2-(3-chlorophenyl)-2-(methylamino)butanoic acid
CID 43753632
2-anilino-2-(4-methylphenyl)butanamide
CID 60996158
2-(3-chloroanilino)-2-(4-ethylphenyl)propanoic acid
CID 60990853
methyl 2-(3-chloroanilino)-2-methylbutanoate
CID 60990615
2-(3-chlorophenyl)-2-(propylamino)butanoic acid
CID 43754042
N-(3-chlorophenyl)-2,2-dimethyl-N'-(4-methylphenyl)propanediamide
CID 108967452
3-methoxy-2-(4-methylanilino)-2-phenylpropanoic acid
CID 103464838
2-amino-N-(3-chlorophenyl)-2-ethylbutanamide
CID 79809226
2-(butan-2-ylamino)-2-(3-chlorophenyl)butanoic acid
CID 61024537
2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid
CID 54894807

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid?
The IUPAC name of 2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid (CID 60991671) is 2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid?
The canonical SMILES for 2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid is CCC(Nc1cccc(Cl)c1)(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid?
The InChIKey is MGPCVFZOZIVKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-3-17(16(20)21,13-9-7-12(2)8-10-13)19-15-6-4-5-14(18)11-15/h4-11,19H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid?
2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid has a molecular weight of 303.79 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-2-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 60991671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).