methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate

C12H15NO2 — CID 103234163

IUPACmethyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1ccc(C)c(C)c1
InChIInChI=1S/C12H15NO2/c1-9-4-5-11(8-10(9)2)13-7-6-12(14)15-3/h4-8,13H,1-3H3/b7-6+
InChIKeyYEOINKZHBVYMAV-VOTSOKGWSA-N
MW205.26 g/mol
LogP2.40
Rot. Bonds3

About methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate

methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate (PubChem CID 103234163) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
PubChem CID103234163
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1ccc(C)c(C)c1
InChIInChI=1S/C12H15NO2/c1-9-4-5-11(8-10(9)2)13-7-6-12(14)15-3/h4-8,13H,1-3H3/b7-6+
InChIKeyYEOINKZHBVYMAV-VOTSOKGWSA-N
XLogP2.40
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 ≤ 52.40
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

methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
CID 103232912
methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694
methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate
CID 54716134
methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate
CID 10998868
3-(3-chloro-4-methylanilino)prop-2-enoic acid
CID 4755178
methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
CID 107636539
dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate
CID 71353836
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate
CID 103259274
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate (CID 103234163) is methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate is COC(=O)/C=C/Nc1ccc(C)c(C)c1.
What is the InChIKey of methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate?
The InChIKey is YEOINKZHBVYMAV-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-4-5-11(8-10(9)2)13-7-6-12(14)15-3/h4-8,13H,1-3H3/b7-6+.
What are the key properties of methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate?
methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate is sourced from PubChem (CID 103234163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).