ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate

C16H25NO2 — CID 162373666

IUPACethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate
SMILESCCOC(=O)C(Nc1ccc(C)cc1)C(C)(C)CC
InChIInChI=1S/C16H25NO2/c1-6-16(4,5)14(15(18)19-7-2)17-13-10-8-12(3)9-11-13/h8-11,14,17H,6-7H2,1-5H3
InChIKeyCMMYBQOSALWSPU-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.77
Rot. Bonds6

About ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate

ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate (PubChem CID 162373666) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate
PubChem CID162373666
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate
SMILESCCOC(=O)C(Nc1ccc(C)cc1)C(C)(C)CC
InChIInChI=1S/C16H25NO2/c1-6-16(4,5)14(15(18)19-7-2)17-13-10-8-12(3)9-11-13/h8-11,14,17H,6-7H2,1-5H3
InChIKeyCMMYBQOSALWSPU-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate
CID 61325169
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
ethyl 3-(4-methylanilino)hexanoate
CID 155464444
ethyl 4-methyl-2-(4-methylanilino)-3-oxopentanoate
CID 150983092
ethyl (2S)-2-(2-benzoylhydrazinyl)-3,3-dimethylpentanoate
CID 142714254
ethyl 2-(4-methylanilino)-3-nitrobutanoate
CID 135044447
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
ethyl (2S,3R)-2-hydroxy-3-(4-methylanilino)-3-phenylpropanoate
CID 101189884
ethyl 2-methyl-2-(4-methylanilino)pentanoate
CID 54889848
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate (CID 162373666) is ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate is CCOC(=O)C(Nc1ccc(C)cc1)C(C)(C)CC.
What is the InChIKey of ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate?
The InChIKey is CMMYBQOSALWSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-6-16(4,5)14(15(18)19-7-2)17-13-10-8-12(3)9-11-13/h8-11,14,17H,6-7H2,1-5H3.
What are the key properties of ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate?
ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate has a molecular weight of 263.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate is sourced from PubChem (CID 162373666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).