methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate

C12H15NO2 — CID 6440195

IUPACmethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C12H15NO2/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3/h4-9H,1-3H3/b9-6+
InChIKeyZKGVSZCAHWJHDJ-RMKNXTFCSA-N
MW205.26 g/mol
LogP1.94
Rot. Bonds3

About methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate

methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 6440195) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID6440195
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C12H15NO2/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3/h4-9H,1-3H3/b9-6+
InChIKeyZKGVSZCAHWJHDJ-RMKNXTFCSA-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': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 6440195) is methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is ZKGVSZCAHWJHDJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13(2)11-7-4-10(5-8-11)6-9-12(14)15-3/h4-9H,1-3H3/b9-6+.
What are the key properties of methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
methyl (E)-3-[4-(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-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 6440195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).