methyl 2-(4-chloroanilino)-3-methylbutanoate

C12H16ClNO2 — CID 61318295

IUPACmethyl 2-(4-chloroanilino)-3-methylbutanoate
SMILESCOC(=O)C(Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C12H16ClNO2/c1-8(2)11(12(15)16-3)14-10-6-4-9(13)5-7-10/h4-8,11,14H,1-3H3
InChIKeyLCUPAGVODCIACE-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.95
Rot. Bonds4

About methyl 2-(4-chloroanilino)-3-methylbutanoate

methyl 2-(4-chloroanilino)-3-methylbutanoate (PubChem CID 61318295) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl 2-(4-chloroanilino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloroanilino)-3-methylbutanoate
PubChem CID61318295
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl 2-(4-chloroanilino)-3-methylbutanoate
SMILESCOC(=O)C(Nc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C12H16ClNO2/c1-8(2)11(12(15)16-3)14-10-6-4-9(13)5-7-10/h4-8,11,14H,1-3H3
InChIKeyLCUPAGVODCIACE-UHFFFAOYSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloroanilino)-3-methylbutanoate?
The IUPAC name of methyl 2-(4-chloroanilino)-3-methylbutanoate (CID 61318295) is methyl 2-(4-chloroanilino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(4-chloroanilino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(4-chloroanilino)-3-methylbutanoate is COC(=O)C(Nc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of methyl 2-(4-chloroanilino)-3-methylbutanoate?
The InChIKey is LCUPAGVODCIACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(2)11(12(15)16-3)14-10-6-4-9(13)5-7-10/h4-8,11,14H,1-3H3.
What are the key properties of methyl 2-(4-chloroanilino)-3-methylbutanoate?
methyl 2-(4-chloroanilino)-3-methylbutanoate has a molecular weight of 241.72 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloroanilino)-3-methylbutanoate is sourced from PubChem (CID 61318295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).