ethyl 2-(3-chloroanilino)-3-methylbutanoate

C13H18ClNO2 — CID 61317893

IUPACethyl 2-(3-chloroanilino)-3-methylbutanoate
SMILESCCOC(=O)C(Nc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C13H18ClNO2/c1-4-17-13(16)12(9(2)3)15-11-7-5-6-10(14)8-11/h5-9,12,15H,4H2,1-3H3
InChIKeyTXKQWEZYTZQFBA-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-(3-chloroanilino)-3-methylbutanoate

ethyl 2-(3-chloroanilino)-3-methylbutanoate (PubChem CID 61317893) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is ethyl 2-(3-chloroanilino)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloroanilino)-3-methylbutanoate
PubChem CID61317893
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Nameethyl 2-(3-chloroanilino)-3-methylbutanoate
SMILESCCOC(=O)C(Nc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C13H18ClNO2/c1-4-17-13(16)12(9(2)3)15-11-7-5-6-10(14)8-11/h5-9,12,15H,4H2,1-3H3
InChIKeyTXKQWEZYTZQFBA-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502017
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293
ethyl 2-(3-methoxyanilino)-3-methylbutanoate
CID 61317894
2-(3-chloroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502016
ethyl 2-[(3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537666
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
CID 110495007
ethyl 2-(3-chloroanilino)-2-(5-ethylthiophen-2-yl)acetate
CID 62345223
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 2-(3-chloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 104770636
ethyl 2-(3-chloroanilino)-2-(5-chloro-1,3-thiazol-2-yl)acetate
CID 107124321
(2R)-2-(3-chloroanilino)propanamide;hydrochloride
CID 164755970
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloroanilino)-3-methylbutanoate?
The IUPAC name of ethyl 2-(3-chloroanilino)-3-methylbutanoate (CID 61317893) is ethyl 2-(3-chloroanilino)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(3-chloroanilino)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(3-chloroanilino)-3-methylbutanoate is CCOC(=O)C(Nc1cccc(Cl)c1)C(C)C.
What is the InChIKey of ethyl 2-(3-chloroanilino)-3-methylbutanoate?
The InChIKey is TXKQWEZYTZQFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-17-13(16)12(9(2)3)15-11-7-5-6-10(14)8-11/h5-9,12,15H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-chloroanilino)-3-methylbutanoate?
ethyl 2-(3-chloroanilino)-3-methylbutanoate has a molecular weight of 255.74 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloroanilino)-3-methylbutanoate is sourced from PubChem (CID 61317893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).