2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid

C15H23NO2 — CID 106987402

IUPAC2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid
SMILESCc1cc(C)c(N)c(C(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-9-6-10(2)13(16)11(7-9)12(14(17)18)8-15(3,4)5/h6-7,12H,8,16H2,1-5H3,(H,17,18)
InChIKeyVHTACHNKIRLPRD-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.49
Rot. Bonds3

About 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid

2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid (PubChem CID 106987402) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid
PubChem CID106987402
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid
SMILESCc1cc(C)c(N)c(C(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-9-6-10(2)13(16)11(7-9)12(14(17)18)8-15(3,4)5/h6-7,12H,8,16H2,1-5H3,(H,17,18)
InChIKeyVHTACHNKIRLPRD-UHFFFAOYSA-N
XLogP3.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid?
The IUPAC name of 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid (CID 106987402) is 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid is Cc1cc(C)c(N)c(C(CC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid?
The InChIKey is VHTACHNKIRLPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-9-6-10(2)13(16)11(7-9)12(14(17)18)8-15(3,4)5/h6-7,12H,8,16H2,1-5H3,(H,17,18).
What are the key properties of 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid?
2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,5-dimethylphenyl)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 106987402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).