3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid

C16H24ClNO2 — CID 82319096

IUPAC3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid
SMILESCc1cc(C)c(N(CCC(=O)O)CCC(C)C)c(Cl)c1
InChIInChI=1S/C16H24ClNO2/c1-11(2)5-7-18(8-6-15(19)20)16-13(4)9-12(3)10-14(16)17/h9-11H,5-8H2,1-4H3,(H,19,20)
InChIKeyMUULKTZAGADRSZ-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.28
Rot. Bonds7

About 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid

3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid (PubChem CID 82319096) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid
PubChem CID82319096
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid
SMILESCc1cc(C)c(N(CCC(=O)O)CCC(C)C)c(Cl)c1
InChIInChI=1S/C16H24ClNO2/c1-11(2)5-7-18(8-6-15(19)20)16-13(4)9-12(3)10-14(16)17/h9-11H,5-8H2,1-4H3,(H,19,20)
InChIKeyMUULKTZAGADRSZ-UHFFFAOYSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319111
3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid
CID 82316984
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
3-(2-chloro-4,6-dimethylanilino)propanoic acid
CID 82316593
3-[(2-chloro-4,5-dimethylbenzoyl)-(2-methylpropyl)amino]propanoic acid
CID 120516410
2-(2-chloro-4,6-dimethylphenyl)acetic acid
CID 59141966
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
CID 50892318

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid?
The IUPAC name of 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid (CID 82319096) is 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid is Cc1cc(C)c(N(CCC(=O)O)CCC(C)C)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid?
The InChIKey is MUULKTZAGADRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-11(2)5-7-18(8-6-15(19)20)16-13(4)9-12(3)10-14(16)17/h9-11H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid?
3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid has a molecular weight of 297.83 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid is sourced from PubChem (CID 82319096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).