(E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride

C15H20Cl3NO — CID 5467985

IUPAC(E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride
SMILESCCN(CC)CCC(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C15H19Cl2NO.ClH/c1-3-18(4-2)10-9-13(19)7-5-12-6-8-14(16)15(17)11-12;/h5-8,11H,3-4,9-10H2,1-2H3;1H/b7-5+;
InChIKeyPDODDOPOKLMMFI-GZOLSCHFSA-N
MW336.69 g/mol
LogP4.73
Rot. Bonds7

About (E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride

(E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride (PubChem CID 5467985) has the molecular formula C15H20Cl3NO and a molecular weight of 336.69 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride
PubChem CID5467985
Molecular FormulaC15H20Cl3NO
Molecular Weight336.69 g/mol
Exact Mass335.06
IUPAC Name(E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride
SMILESCCN(CC)CCC(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C15H19Cl2NO.ClH/c1-3-18(4-2)10-9-13(19)7-5-12-6-8-14(16)15(17)11-12;/h5-8,11H,3-4,9-10H2,1-2H3;1H/b7-5+;
InChIKeyPDODDOPOKLMMFI-GZOLSCHFSA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1892847
1-(3,4-Dichlorophenyl)-3-(dimethylamino)propan-1-one--hydrogen chloride (1/1)
CID 2876896
1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-methylpentan-1-one
CID 11566487
1-Propanone, 1-(3,4-dichlorophenyl)-3-(diethylamino)-, hydrochloride
CID 376386
3-[4-(4-Chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(3,4-dichloro-phenyl)-propan-1-one
CID 14970533
(E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride
CID 45261939
1-(3,4-Dichlorophenyl)-3-(dimethylamino)propan-1-one
CID 432139
1-(3,4-Dichlorophenyl)-3-pyrrolidin-1-yl-pentan-1-one
CID 11551780
1-Propanone, 1-(4-chlorophenyl)-3-(diethylamino)-, hydrochloride
CID 373670
(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethyl-pent-1-en-3-one
CID 6474477
(E)-1-(2-chlorophenyl)-5-(dimethylamino)pent-1-en-3-one;hydrochloride
CID 49797206
1-(4-Chlorophenyl)-4,4-dimethyl-5-diethylamino-1-penten-3-one
CID 6439082

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride (CID 5467985) is (E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride is CCN(CC)CCC(=O)/C=C/c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride?
The InChIKey is PDODDOPOKLMMFI-GZOLSCHFSA-N. The full InChI is InChI=1S/C15H19Cl2NO.ClH/c1-3-18(4-2)10-9-13(19)7-5-12-6-8-14(16)15(17)11-12;/h5-8,11H,3-4,9-10H2,1-2H3;1H/b7-5+;.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride?
(E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride has a molecular weight of 336.69 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride is sourced from PubChem (CID 5467985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).