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

C12H15NO2 — CID 129322620

IUPACmethyl (Z)-3-(3-methylanilino)but-2-enoate
SMILESCOC(=O)/C=C(/C)Nc1cccc(C)c1
InChIInChI=1S/C12H15NO2/c1-9-5-4-6-11(7-9)13-10(2)8-12(14)15-3/h4-8,13H,1-3H3/b10-8-
InChIKeyGVDZWGDIRPGIKX-NTMALXAHSA-N
MW205.26 g/mol
LogP2.48
Rot. Bonds3

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

methyl (Z)-3-(3-methylanilino)but-2-enoate (PubChem CID 129322620) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl (Z)-3-(3-methylanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-methylanilino)but-2-enoate
PubChem CID129322620
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl (Z)-3-(3-methylanilino)but-2-enoate
SMILESCOC(=O)/C=C(/C)Nc1cccc(C)c1
InChIInChI=1S/C12H15NO2/c1-9-5-4-6-11(7-9)13-10(2)8-12(14)15-3/h4-8,13H,1-3H3/b10-8-
InChIKeyGVDZWGDIRPGIKX-NTMALXAHSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
N-(3-methylphenyl)acetamide
CID 10843
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
3-(3-methylanilino)but-2-enenitrile
CID 69352356
N-[3-(methoxyamino)phenyl]acetamide;toluene
CID 163614095
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943
methyl (Z)-3-(dimethylamino)-2-(3-methylanilino)prop-2-enoate
CID 11601103
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
2,5-dimethyl-N-(3-methylphenyl)benzamide
CID 925357
methyl 2-methyl-2-[(3-methylphenyl)carbamoylamino]propanoate
CID 3684111

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-methylanilino)but-2-enoate?
The IUPAC name of methyl (Z)-3-(3-methylanilino)but-2-enoate (CID 129322620) is methyl (Z)-3-(3-methylanilino)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-methylanilino)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-methylanilino)but-2-enoate is COC(=O)/C=C(/C)Nc1cccc(C)c1.
What is the InChIKey of methyl (Z)-3-(3-methylanilino)but-2-enoate?
The InChIKey is GVDZWGDIRPGIKX-NTMALXAHSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-5-4-6-11(7-9)13-10(2)8-12(14)15-3/h4-8,13H,1-3H3/b10-8-.
What are the key properties of methyl (Z)-3-(3-methylanilino)but-2-enoate?
methyl (Z)-3-(3-methylanilino)but-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-methylanilino)but-2-enoate is sourced from PubChem (CID 129322620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).