2-ethylhexyl 4-aminobenzoate

C15H23NO2 — CID 11436614

IUPAC2-ethylhexyl 4-aminobenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(N)cc1
InChIInChI=1S/C15H23NO2/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12H,3-6,11,16H2,1-2H3
InChIKeyZJQXUTDROPGVLH-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.64
Rot. Bonds7

About 2-ethylhexyl 4-aminobenzoate

2-ethylhexyl 4-aminobenzoate (PubChem CID 11436614) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-ethylhexyl 4-aminobenzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-aminobenzoate
PubChem CID11436614
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-ethylhexyl 4-aminobenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(N)cc1
InChIInChI=1S/C15H23NO2/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12H,3-6,11,16H2,1-2H3
InChIKeyZJQXUTDROPGVLH-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethylhexyl 4-aminobenzoate?
The IUPAC name of 2-ethylhexyl 4-aminobenzoate (CID 11436614) is 2-ethylhexyl 4-aminobenzoate.
What is the SMILES notation for 2-ethylhexyl 4-aminobenzoate?
The canonical SMILES for 2-ethylhexyl 4-aminobenzoate is CCCCC(CC)COC(=O)c1ccc(N)cc1.
What is the InChIKey of 2-ethylhexyl 4-aminobenzoate?
The InChIKey is ZJQXUTDROPGVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12H,3-6,11,16H2,1-2H3.
What are the key properties of 2-ethylhexyl 4-aminobenzoate?
2-ethylhexyl 4-aminobenzoate has a molecular weight of 249.35 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-aminobenzoate is sourced from PubChem (CID 11436614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).