ethyl 2-(4-chloroanilino)-2-methylpentanoate

C14H20ClNO2 — CID 54890839

IUPACethyl 2-(4-chloroanilino)-2-methylpentanoate
SMILESCCCC(C)(Nc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C14H20ClNO2/c1-4-10-14(3,13(17)18-5-2)16-12-8-6-11(15)7-9-12/h6-9,16H,4-5,10H2,1-3H3
InChIKeyICOQIKLLCSBIBS-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.87
Rot. Bonds6

About ethyl 2-(4-chloroanilino)-2-methylpentanoate

ethyl 2-(4-chloroanilino)-2-methylpentanoate (PubChem CID 54890839) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is ethyl 2-(4-chloroanilino)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(4-chloroanilino)-2-methylpentanoate
PubChem CID54890839
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Nameethyl 2-(4-chloroanilino)-2-methylpentanoate
SMILESCCCC(C)(Nc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C14H20ClNO2/c1-4-10-14(3,13(17)18-5-2)16-12-8-6-11(15)7-9-12/h6-9,16H,4-5,10H2,1-3H3
InChIKeyICOQIKLLCSBIBS-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methyl-2-(4-methylanilino)pentanoate
CID 54889848
ethyl 2-anilino-2-methylheptanoate
CID 80558019
ethyl 2-(3-fluoroanilino)-2-methylpentanoate
CID 54890603
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
methyl 2-(4-chloroanilino)-2-ethylpentanoate
CID 114079648
ethyl 2-(4-chlorophenoxy)-2-propylpentanoate
CID 141284185
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-methylpentanoate
CID 43423685
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
2-(4-methoxyanilino)-2-methylpentanamide
CID 54889125
(2R)-2-(4-chloroanilino)-2-propoxypropanoic acid
CID 159817250
2-(4-chloroanilino)-2-methylpentan-1-ol
CID 61047723
ethyl 2-(4-methoxyanilino)-2-propylpentanoate
CID 60991340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloroanilino)-2-methylpentanoate?
The IUPAC name of ethyl 2-(4-chloroanilino)-2-methylpentanoate (CID 54890839) is ethyl 2-(4-chloroanilino)-2-methylpentanoate.
What is the SMILES notation for ethyl 2-(4-chloroanilino)-2-methylpentanoate?
The canonical SMILES for ethyl 2-(4-chloroanilino)-2-methylpentanoate is CCCC(C)(Nc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-chloroanilino)-2-methylpentanoate?
The InChIKey is ICOQIKLLCSBIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-4-10-14(3,13(17)18-5-2)16-12-8-6-11(15)7-9-12/h6-9,16H,4-5,10H2,1-3H3.
What are the key properties of ethyl 2-(4-chloroanilino)-2-methylpentanoate?
ethyl 2-(4-chloroanilino)-2-methylpentanoate has a molecular weight of 269.77 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloroanilino)-2-methylpentanoate is sourced from PubChem (CID 54890839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).