2-methylbut-3-en-2-yl 4-anilinobutanoate

C15H21NO2 — CID 67953027

IUPAC2-methylbut-3-en-2-yl 4-anilinobutanoate
SMILESC=CC(C)(C)OC(=O)CCCNc1ccccc1
InChIInChI=1S/C15H21NO2/c1-4-15(2,3)18-14(17)11-8-12-16-13-9-6-5-7-10-13/h4-7,9-10,16H,1,8,11-12H2,2-3H3
InChIKeyVSEXEYJLIHZPFK-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.39
Rot. Bonds7

About 2-methylbut-3-en-2-yl 4-anilinobutanoate

2-methylbut-3-en-2-yl 4-anilinobutanoate (PubChem CID 67953027) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 4-anilinobutanoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 4-anilinobutanoate
PubChem CID67953027
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-methylbut-3-en-2-yl 4-anilinobutanoate
SMILESC=CC(C)(C)OC(=O)CCCNc1ccccc1
InChIInChI=1S/C15H21NO2/c1-4-15(2,3)18-14(17)11-8-12-16-13-9-6-5-7-10-13/h4-7,9-10,16H,1,8,11-12H2,2-3H3
InChIKeyVSEXEYJLIHZPFK-UHFFFAOYSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl 4-anilinobutanoate
CID 104563449
4-anilinobutanamide
CID 67066705
1-anilinooctan-4-one
CID 10680405
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
3,3-dimethylbutyl 3-anilinopropanoate
CID 66225531
5-anilinopentanoic acid
CID 28972030
methyl 4-[(2-anilinoacetyl)amino]butanoate
CID 60671224
2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate
CID 10584906
ethyl 3-anilinopropanoate
CID 10910393
tert-butyl 2-(2-anilinoethylamino)acetate
CID 69347294
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
octyl 3-anilinopropanoate
CID 63541566

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 4-anilinobutanoate?
The IUPAC name of 2-methylbut-3-en-2-yl 4-anilinobutanoate (CID 67953027) is 2-methylbut-3-en-2-yl 4-anilinobutanoate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 4-anilinobutanoate?
The canonical SMILES for 2-methylbut-3-en-2-yl 4-anilinobutanoate is C=CC(C)(C)OC(=O)CCCNc1ccccc1.
What is the InChIKey of 2-methylbut-3-en-2-yl 4-anilinobutanoate?
The InChIKey is VSEXEYJLIHZPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-15(2,3)18-14(17)11-8-12-16-13-9-6-5-7-10-13/h4-7,9-10,16H,1,8,11-12H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-yl 4-anilinobutanoate?
2-methylbut-3-en-2-yl 4-anilinobutanoate has a molecular weight of 247.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 4-anilinobutanoate is sourced from PubChem (CID 67953027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).