(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide

C20H23Br2NO2 — CID 70263560

IUPAC(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide
SMILESBr.CCN(C)CC=CCOc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrNO2.BrH/c1-3-22(2)14-4-5-15-24-19-12-8-17(9-13-19)20(23)16-6-10-18(21)11-7-16;/h4-13H,3,14-15H2,1-2H3;1H
InChIKeyWPWAWZPLXQTXCO-UHFFFAOYSA-N
MW469.22 g/mol
LogP5.14
Rot. Bonds8

About (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide

(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide (PubChem CID 70263560) has the molecular formula C20H23Br2NO2 and a molecular weight of 469.22 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide
PubChem CID70263560
Molecular FormulaC20H23Br2NO2
Molecular Weight469.22 g/mol
Exact Mass467.01
IUPAC Name(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide
SMILESBr.CCN(C)CC=CCOc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrNO2.BrH/c1-3-22(2)14-4-5-15-24-19-12-8-17(9-13-19)20(23)16-6-10-18(21)11-7-16;/h4-13H,3,14-15H2,1-2H3;1H
InChIKeyWPWAWZPLXQTXCO-UHFFFAOYSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.22
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
CID 54072976
N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-N-cyclopropyl-2,2,2-trifluoroacetamide
CID 54298023
[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone
CID 68737945
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene
CID 19761058
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
(E)-4-[4-[(Z)-C-(4-bromophenyl)-N-prop-2-enoxycarbonimidoyl]phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 18434220
(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone
CID 73444840
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
N-[4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-2,2,2-trifluoroacetamide
CID 54060885
(4-bromophenyl)-[4-[[2-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]phenyl]methanone;(E)-but-2-enedioic acid
CID 18434284
(1R)-1-(4-bromophenyl)-1-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]ethanol
CID 70166224
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
CID 19043769

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide?
The IUPAC name of (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide (CID 70263560) is (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide.
What is the SMILES notation for (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide?
The canonical SMILES for (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide is Br.CCN(C)CC=CCOc1ccc(C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide?
The InChIKey is WPWAWZPLXQTXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2.BrH/c1-3-22(2)14-4-5-15-24-19-12-8-17(9-13-19)20(23)16-6-10-18(21)11-7-16;/h4-13H,3,14-15H2,1-2H3;1H.
What are the key properties of (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide?
(4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide has a molecular weight of 469.22 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[4-[ethyl(methyl)amino]but-2-enoxy]phenyl]methanone;hydrobromide is sourced from PubChem (CID 70263560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).