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

C15H21NO2 — CID 14173852

IUPACethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C15H21NO2/c1-4-16(5-2)14-10-7-13(8-11-14)9-12-15(17)18-6-3/h7-12H,4-6H2,1-3H3/b12-9+
InChIKeyASLBXRNVTSCIJY-FMIVXFBMSA-N
MW247.34 g/mol
LogP3.11
Rot. Bonds6

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

ethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 14173852) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate
PubChem CID14173852
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C15H21NO2/c1-4-16(5-2)14-10-7-13(8-11-14)9-12-15(17)18-6-3/h7-12H,4-6H2,1-3H3/b12-9+
InChIKeyASLBXRNVTSCIJY-FMIVXFBMSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.11
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-(diethylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 14173852) is ethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N(CC)CC)cc1.
What is the InChIKey of ethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate?
The InChIKey is ASLBXRNVTSCIJY-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-16(5-2)14-10-7-13(8-11-14)9-12-15(17)18-6-3/h7-12H,4-6H2,1-3H3/b12-9+.
What are the key properties of ethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 14173852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).