2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid

C16H25NO2 — CID 106987601

IUPAC2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid
SMILESCCC(C(C)C)C(C(=O)O)c1cc(C)cc(C)c1N
InChIInChI=1S/C16H25NO2/c1-6-12(9(2)3)14(16(18)19)13-8-10(4)7-11(5)15(13)17/h7-9,12,14H,6,17H2,1-5H3,(H,18,19)
InChIKeyKBOIBNSVBZMFFR-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.74
Rot. Bonds5

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

2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid (PubChem CID 106987601) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid
PubChem CID106987601
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid
SMILESCCC(C(C)C)C(C(=O)O)c1cc(C)cc(C)c1N
InChIInChI=1S/C16H25NO2/c1-6-12(9(2)3)14(16(18)19)13-8-10(4)7-11(5)15(13)17/h7-9,12,14H,6,17H2,1-5H3,(H,18,19)
InChIKeyKBOIBNSVBZMFFR-UHFFFAOYSA-N
XLogP3.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.74
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)-3-ethyl-4-methylpentanoic 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)-3-ethyl-4-methylpentanoic acid?
The IUPAC name of 2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid (CID 106987601) is 2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid.
What is the SMILES notation for 2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid?
The canonical SMILES for 2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid is CCC(C(C)C)C(C(=O)O)c1cc(C)cc(C)c1N.
What is the InChIKey of 2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid?
The InChIKey is KBOIBNSVBZMFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-6-12(9(2)3)14(16(18)19)13-8-10(4)7-11(5)15(13)17/h7-9,12,14H,6,17H2,1-5H3,(H,18,19).
What are the key properties of 2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid?
2-(2-amino-3,5-dimethylphenyl)-3-ethyl-4-methylpentanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.74, 5 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)-3-ethyl-4-methylpentanoic acid is sourced from PubChem (CID 106987601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).