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

C13H17NO2 — CID 5376237

IUPACethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17NO2/c1-4-16-13(15)10-7-11-5-8-12(9-6-11)14(2)3/h5-10H,4H2,1-3H3/b10-7+
InChIKeyMNUCAAWKJBVDCA-JXMROGBWSA-N
MW219.28 g/mol
LogP2.33
Rot. Bonds4

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

ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 5376237) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID5376237
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C13H17NO2/c1-4-16-13(15)10-7-11-5-8-12(9-6-11)14(2)3/h5-10H,4H2,1-3H3/b10-7+
InChIKeyMNUCAAWKJBVDCA-JXMROGBWSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.33
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 ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 5376237) is ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is MNUCAAWKJBVDCA-JXMROGBWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-16-13(15)10-7-11-5-8-12(9-6-11)14(2)3/h5-10H,4H2,1-3H3/b10-7+.
What are the key properties of ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 5376237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).