methyl 3-methyl-2-(2-methylanilino)but-3-enoate

C13H17NO2 — CID 114784500

IUPACmethyl 3-methyl-2-(2-methylanilino)but-3-enoate
SMILESC=C(C)C(Nc1ccccc1C)C(=O)OC
InChIInChI=1S/C13H17NO2/c1-9(2)12(13(15)16-4)14-11-8-6-5-7-10(11)3/h5-8,12,14H,1H2,2-4H3
InChIKeyOLNZZTYNGRUKCY-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-methyl-2-(2-methylanilino)but-3-enoate

methyl 3-methyl-2-(2-methylanilino)but-3-enoate (PubChem CID 114784500) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 3-methyl-2-(2-methylanilino)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2-methylanilino)but-3-enoate
PubChem CID114784500
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 3-methyl-2-(2-methylanilino)but-3-enoate
SMILESC=C(C)C(Nc1ccccc1C)C(=O)OC
InChIInChI=1S/C13H17NO2/c1-9(2)12(13(15)16-4)14-11-8-6-5-7-10(11)3/h5-8,12,14H,1H2,2-4H3
InChIKeyOLNZZTYNGRUKCY-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.52
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

ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate
CID 114784506
3-(2-methylanilino)butan-2-one
CID 14026537
methyl 2-[(R)-(2-methylanilino)-phenylmethyl]prop-2-enoate
CID 138968921
methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate
CID 114200917
methyl 2-(2-methylanilino)-2-(3-methylthiophen-2-yl)acetate
CID 61347156
methyl 2-(2-methylanilino)-2-(3-methylphenyl)acetate
CID 60992633
(3S)-4-methoxy-3-(2-methylanilino)-4-oxobutane-1-sulfonic acid
CID 87372458
methyl 2-(2-methylanilino)nonanoate
CID 63523567
methyl 2-(3-chloro-4-methylphenyl)-2-(2-methylanilino)acetate
CID 106817672
ethyl 2-(2-methylanilino)pent-4-enoate
CID 132607090
2-(2-methylanilino)propanehydrazide
CID 23833506
3-methyl-2-(2-methylanilino)butanamide
CID 60679565

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2-methylanilino)but-3-enoate?
The IUPAC name of methyl 3-methyl-2-(2-methylanilino)but-3-enoate (CID 114784500) is methyl 3-methyl-2-(2-methylanilino)but-3-enoate.
What is the SMILES notation for methyl 3-methyl-2-(2-methylanilino)but-3-enoate?
The canonical SMILES for methyl 3-methyl-2-(2-methylanilino)but-3-enoate is C=C(C)C(Nc1ccccc1C)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-(2-methylanilino)but-3-enoate?
The InChIKey is OLNZZTYNGRUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)12(13(15)16-4)14-11-8-6-5-7-10(11)3/h5-8,12,14H,1H2,2-4H3.
What are the key properties of methyl 3-methyl-2-(2-methylanilino)but-3-enoate?
methyl 3-methyl-2-(2-methylanilino)but-3-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2-methylanilino)but-3-enoate is sourced from PubChem (CID 114784500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).