ethyl 3-methyl-2-(3-methylanilino)butanoate

C14H21NO2 — CID 61318293

IUPACethyl 3-methyl-2-(3-methylanilino)butanoate
SMILESCCOC(=O)C(Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C14H21NO2/c1-5-17-14(16)13(10(2)3)15-12-8-6-7-11(4)9-12/h6-10,13,15H,5H2,1-4H3
InChIKeyRBCQFNAMOYSHNT-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.99
Rot. Bonds5

About ethyl 3-methyl-2-(3-methylanilino)butanoate

ethyl 3-methyl-2-(3-methylanilino)butanoate (PubChem CID 61318293) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 3-methyl-2-(3-methylanilino)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(3-methylanilino)butanoate
PubChem CID61318293
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 3-methyl-2-(3-methylanilino)butanoate
SMILESCCOC(=O)C(Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C14H21NO2/c1-5-17-14(16)13(10(2)3)15-12-8-6-7-11(4)9-12/h6-10,13,15H,5H2,1-4H3
InChIKeyRBCQFNAMOYSHNT-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893
ethyl (2R)-2-(3-methylanilino)propanoate
CID 102078711
ethyl 2-(3-methoxyanilino)-3-methylbutanoate
CID 61317894
4-methoxy-3-methyl-2-(3-methylanilino)butanoic acid
CID 116502022
ethyl 4-methoxy-4-methyl-2-(3-methylanilino)pentanoate
CID 106675959
ethyl 2-(3-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502017
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 2-(3-methylanilino)-3-methylidene-4-oxohexanoate
CID 101413756
3,5-dimethyl-2-(3-methylanilino)hexanoic acid
CID 114200922
[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate
CID 84603394
ethyl 2-(4-bromoanilino)-3-methylpentanoate
CID 61319158
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(3-methylanilino)butanoate?
The IUPAC name of ethyl 3-methyl-2-(3-methylanilino)butanoate (CID 61318293) is ethyl 3-methyl-2-(3-methylanilino)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(3-methylanilino)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(3-methylanilino)butanoate is CCOC(=O)C(Nc1cccc(C)c1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(3-methylanilino)butanoate?
The InChIKey is RBCQFNAMOYSHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-17-14(16)13(10(2)3)15-12-8-6-7-11(4)9-12/h6-10,13,15H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-(3-methylanilino)butanoate?
ethyl 3-methyl-2-(3-methylanilino)butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(3-methylanilino)butanoate is sourced from PubChem (CID 61318293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).