(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide

C17H25BrClNO — CID 6439082

IUPAC(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO.BrH/c1-5-19(6-2)13-17(3,4)16(20)12-9-14-7-10-15(18)11-8-14;/h7-12H,5-6,13H2,1-4H3;1H/b12-9+;
InChIKeyZZTWZYLOIUBESQ-NBYYMMLRSA-N
MW374.75 g/mol
LogP4.87
Rot. Bonds7

About (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide

(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide (PubChem CID 6439082) has the molecular formula C17H25BrClNO and a molecular weight of 374.75 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide
PubChem CID6439082
Molecular FormulaC17H25BrClNO
Molecular Weight374.75 g/mol
Exact Mass373.08
IUPAC Name(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide
SMILESBr.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO.BrH/c1-5-19(6-2)13-17(3,4)16(20)12-9-14-7-10-15(18)11-8-14;/h7-12H,5-6,13H2,1-4H3;1H/b12-9+;
InChIKeyZZTWZYLOIUBESQ-NBYYMMLRSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 54.87
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
(E)-1-(3,4-dichlorophenyl)-5-(diethylamino)pent-1-en-3-one
CID 5467985
(2Z)-2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride
CID 20835284
(E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride
CID 45261939
(E)-1-(2-chlorophenyl)-5-(piperidin-1-yl)pent-1-en-3-one hydrochloride
CID 49797207
1-Propanone, 1-(4-chlorophenyl)-3-(diethylamino)-, hydrochloride
CID 373670
(1E,4E)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
CID 5399048
(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethyl-pent-1-en-3-one
CID 6474477
(5Z)-5-[(4-chlorophenyl)methylidene]-2-(cyclopenten-1-yl)-2-[2-(dimethylamino)ethyl]cyclopentan-1-one;hydrochloride
CID 45281163
(E)-1-(2-chlorophenyl)-5-(dimethylamino)pent-1-en-3-one;hydrochloride
CID 49797206
1-(4-Chlorophenyl)-3-(dimethylamino)propan-1-one
CID 200371
1-(4-Chlorophenethyl)-4-piperidone
CID 11959626

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide?
The IUPAC name of (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide (CID 6439082) is (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide?
The canonical SMILES for (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide is Br.CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide?
The InChIKey is ZZTWZYLOIUBESQ-NBYYMMLRSA-N. The full InChI is InChI=1S/C17H24ClNO.BrH/c1-5-19(6-2)13-17(3,4)16(20)12-9-14-7-10-15(18)11-8-14;/h7-12H,5-6,13H2,1-4H3;1H/b12-9+;.
What are the key properties of (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide?
(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide has a molecular weight of 374.75 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethylpent-1-en-3-one;hydrobromide is sourced from PubChem (CID 6439082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).