methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate

C12H15NO2 — CID 13415091

IUPACmethyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1N(C)C
InChIInChI=1S/C12H15NO2/c1-13(2)11-7-5-4-6-10(11)8-9-12(14)15-3/h4-9H,1-3H3/b9-8+
InChIKeyJLABBBHKZQXUNV-CMDGGOBGSA-N
MW205.26 g/mol
LogP1.94
Rot. Bonds3

About methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate

methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 13415091) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate
PubChem CID13415091
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1N(C)C
InChIInChI=1S/C12H15NO2/c1-13(2)11-7-5-4-6-10(11)8-9-12(14)15-3/h4-9H,1-3H3/b9-8+
InChIKeyJLABBBHKZQXUNV-CMDGGOBGSA-N
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethoxy-1-(ethoxycarbonyl)-1,2-dihydroquinoline
CID 27833
Propanedioic acid, 2-((4-(dimethylamino)phenyl)methylene)-, 1,3-dimethyl ester
CID 54485307
ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate
CID 2323759
ethyl (2E)-2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 2309433
4-[4-(dimethylamino)benzylidene]-2-methyl-1,3-oxazol-5(4H)-one
CID 5388458
p-(Dimethylamino)cinnamic acid
CID 1540638
Acrylic acid, 2-cyano-3-(4-diethylaminophenyl)-, ethyl ester
CID 728729
4-(Dimethylamino)cinnamic acid
CID 73778
4-(2,3-Dihydro-indol-1-yl)-4-oxo-but-2-enoic acid ethyl ester
CID 2139727
methyl cyano(1-methyl-2(1H)-quinolinylidene)acetate
CID 6947253
dimethyl 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedioate
CID 168270720
Mcaad-3
CID 168286603

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate (CID 13415091) is methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1N(C)C.
What is the InChIKey of methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is JLABBBHKZQXUNV-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13(2)11-7-5-4-6-10(11)8-9-12(14)15-3/h4-9H,1-3H3/b9-8+.
What are the key properties of methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate?
methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 13415091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).