3,3-bis(ethylamino)-1-phenylprop-2-en-1-one

C13H18N2O — CID 12680295

IUPAC3,3-bis(ethylamino)-1-phenylprop-2-en-1-one
SMILESCCNC(=CC(=O)c1ccccc1)NCC
InChIInChI=1S/C13H18N2O/c1-3-14-13(15-4-2)10-12(16)11-8-6-5-7-9-11/h5-10,14-15H,3-4H2,1-2H3
InChIKeyBPMHESVOGVZQCZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.93
Rot. Bonds6

About 3,3-bis(ethylamino)-1-phenylprop-2-en-1-one

3,3-bis(ethylamino)-1-phenylprop-2-en-1-one (PubChem CID 12680295) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3,3-bis(ethylamino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3,3-bis(ethylamino)-1-phenylprop-2-en-1-one
PubChem CID12680295
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3,3-bis(ethylamino)-1-phenylprop-2-en-1-one
SMILESCCNC(=CC(=O)c1ccccc1)NCC
InChIInChI=1S/C13H18N2O/c1-3-14-13(15-4-2)10-12(16)11-8-6-5-7-9-11/h5-10,14-15H,3-4H2,1-2H3
InChIKeyBPMHESVOGVZQCZ-UHFFFAOYSA-N
XLogP1.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(ethylamino)-1-phenylprop-2-en-1-one?
The IUPAC name of 3,3-bis(ethylamino)-1-phenylprop-2-en-1-one (CID 12680295) is 3,3-bis(ethylamino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3,3-bis(ethylamino)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3,3-bis(ethylamino)-1-phenylprop-2-en-1-one is CCNC(=CC(=O)c1ccccc1)NCC.
What is the InChIKey of 3,3-bis(ethylamino)-1-phenylprop-2-en-1-one?
The InChIKey is BPMHESVOGVZQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-14-13(15-4-2)10-12(16)11-8-6-5-7-9-11/h5-10,14-15H,3-4H2,1-2H3.
What are the key properties of 3,3-bis(ethylamino)-1-phenylprop-2-en-1-one?
3,3-bis(ethylamino)-1-phenylprop-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(ethylamino)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 12680295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).