2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid

C14H21NO2 — CID 106987520

IUPAC2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid
SMILESCCC(CC)C(C(=O)O)c1cc(C)ccc1N
InChIInChI=1S/C14H21NO2/c1-4-10(5-2)13(14(16)17)11-8-9(3)6-7-12(11)15/h6-8,10,13H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyIQXYNMFDARHMMU-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.18
Rot. Bonds5

About 2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid

2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid (PubChem CID 106987520) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid.

Molecular Properties

Compound Name2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid
PubChem CID106987520
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid
SMILESCCC(CC)C(C(=O)O)c1cc(C)ccc1N
InChIInChI=1S/C14H21NO2/c1-4-10(5-2)13(14(16)17)11-8-9(3)6-7-12(11)15/h6-8,10,13H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyIQXYNMFDARHMMU-UHFFFAOYSA-N
XLogP3.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid?
The IUPAC name of 2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid (CID 106987520) is 2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid.
What is the SMILES notation for 2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid?
The canonical SMILES for 2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid is CCC(CC)C(C(=O)O)c1cc(C)ccc1N.
What is the InChIKey of 2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid?
The InChIKey is IQXYNMFDARHMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-10(5-2)13(14(16)17)11-8-9(3)6-7-12(11)15/h6-8,10,13H,4-5,15H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid?
2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid is sourced from PubChem (CID 106987520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).