methyl 2-(2-tert-butylanilino)butanoate

C15H23NO2 — CID 113292387

IUPACmethyl 2-(2-tert-butylanilino)butanoate
SMILESCCC(Nc1ccccc1C(C)(C)C)C(=O)OC
InChIInChI=1S/C15H23NO2/c1-6-12(14(17)18-5)16-13-10-8-7-9-11(13)15(2,3)4/h7-10,12,16H,6H2,1-5H3
InChIKeyDVMXZBMHAAJXKW-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.35
Rot. Bonds4

About methyl 2-(2-tert-butylanilino)butanoate

methyl 2-(2-tert-butylanilino)butanoate (PubChem CID 113292387) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 2-(2-tert-butylanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butylanilino)butanoate
PubChem CID113292387
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 2-(2-tert-butylanilino)butanoate
SMILESCCC(Nc1ccccc1C(C)(C)C)C(=O)OC
InChIInChI=1S/C15H23NO2/c1-6-12(14(17)18-5)16-13-10-8-7-9-11(13)15(2,3)4/h7-10,12,16H,6H2,1-5H3
InChIKeyDVMXZBMHAAJXKW-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467
methyl 2-(2-ethylsulfonylanilino)butanoate
CID 115352923
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
CID 107240144
methyl 2-[2-(trifluoromethylsulfanyl)anilino]butanoate
CID 115352467
methyl (2R)-2-anilinobutanoate
CID 51891380
methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
2-tert-butyl-N-pentan-3-ylaniline
CID 43682945
methyl 2-(2-cyclopentylsulfanylanilino)butanoate
CID 115352915
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
2-(2-tert-butylanilino)-2-phenylacetic acid
CID 103254668
2-bromo-N-(2-tert-butylphenyl)butanamide
CID 62855574

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butylanilino)butanoate?
The IUPAC name of methyl 2-(2-tert-butylanilino)butanoate (CID 113292387) is methyl 2-(2-tert-butylanilino)butanoate.
What is the SMILES notation for methyl 2-(2-tert-butylanilino)butanoate?
The canonical SMILES for methyl 2-(2-tert-butylanilino)butanoate is CCC(Nc1ccccc1C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(2-tert-butylanilino)butanoate?
The InChIKey is DVMXZBMHAAJXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-6-12(14(17)18-5)16-13-10-8-7-9-11(13)15(2,3)4/h7-10,12,16H,6H2,1-5H3.
What are the key properties of methyl 2-(2-tert-butylanilino)butanoate?
methyl 2-(2-tert-butylanilino)butanoate has a molecular weight of 249.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butylanilino)butanoate is sourced from PubChem (CID 113292387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).