methyl 2-methyl-2-(4-methylanilino)hex-5-enoate

C15H21NO2 — CID 113437919

IUPACmethyl 2-methyl-2-(4-methylanilino)hex-5-enoate
SMILESC=CCCC(C)(Nc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C15H21NO2/c1-5-6-11-15(3,14(17)18-4)16-13-9-7-12(2)8-10-13/h5,7-10,16H,1,6,11H2,2-4H3
InChIKeyAELIATCZPRFEES-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.30
Rot. Bonds6

About methyl 2-methyl-2-(4-methylanilino)hex-5-enoate

methyl 2-methyl-2-(4-methylanilino)hex-5-enoate (PubChem CID 113437919) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-methyl-2-(4-methylanilino)hex-5-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(4-methylanilino)hex-5-enoate
PubChem CID113437919
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-methyl-2-(4-methylanilino)hex-5-enoate
SMILESC=CCCC(C)(Nc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C15H21NO2/c1-5-6-11-15(3,14(17)18-4)16-13-9-7-12(2)8-10-13/h5,7-10,16H,1,6,11H2,2-4H3
InChIKeyAELIATCZPRFEES-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate
CID 116535531
ethyl 2-methyl-2-(4-methylanilino)pentanoate
CID 54889848
2-(4-fluoroanilino)-2-methylhex-5-enamide
CID 104655903
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
ethyl 2-(2-bromoanilino)-2-methylhex-5-enoate
CID 104656019
ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate
CID 24867811
methyl 2-ethyl-2-(4-methylanilino)butanoate
CID 54889628
methyl 2-anilino-2-methyloctanoate
CID 54890030
N-(2-but-3-enoxyethyl)-4-methylaniline
CID 62599565
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
methyl 2-(4-methylanilino)-2-phenylpropanoate
CID 60990669
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(4-methylanilino)hex-5-enoate?
The IUPAC name of methyl 2-methyl-2-(4-methylanilino)hex-5-enoate (CID 113437919) is methyl 2-methyl-2-(4-methylanilino)hex-5-enoate.
What is the SMILES notation for methyl 2-methyl-2-(4-methylanilino)hex-5-enoate?
The canonical SMILES for methyl 2-methyl-2-(4-methylanilino)hex-5-enoate is C=CCCC(C)(Nc1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(4-methylanilino)hex-5-enoate?
The InChIKey is AELIATCZPRFEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-6-11-15(3,14(17)18-4)16-13-9-7-12(2)8-10-13/h5,7-10,16H,1,6,11H2,2-4H3.
What are the key properties of methyl 2-methyl-2-(4-methylanilino)hex-5-enoate?
methyl 2-methyl-2-(4-methylanilino)hex-5-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(4-methylanilino)hex-5-enoate is sourced from PubChem (CID 113437919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).