3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide

C13H15Cl2NO — CID 3608294

IUPAC3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO/c1-3-16(4-2)13(17)8-6-10-5-7-11(14)12(15)9-10/h5-9H,3-4H2,1-2H3
InChIKeyLLPMUVODYDXVGF-UHFFFAOYSA-N
MW272.18 g/mol
LogP3.88
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide

3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide (PubChem CID 3608294) has the molecular formula C13H15Cl2NO and a molecular weight of 272.18 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide
PubChem CID3608294
Molecular FormulaC13H15Cl2NO
Molecular Weight272.18 g/mol
Exact Mass271.05
IUPAC Name3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO/c1-3-16(4-2)13(17)8-6-10-5-7-11(14)12(15)9-10/h5-9H,3-4H2,1-2H3
InChIKeyLLPMUVODYDXVGF-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide (CID 3608294) is 3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide is CCN(CC)C(=O)C=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide?
The InChIKey is LLPMUVODYDXVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-3-16(4-2)13(17)8-6-10-5-7-11(14)12(15)9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide?
3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide has a molecular weight of 272.18 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide is sourced from PubChem (CID 3608294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).