(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride

C21H26BrClN2O2 — CID 6519527

IUPAC(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride
SMILESCN(C)Cc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(CN(C)C)c1O.Cl
InChIInChI=1S/C21H25BrN2O2.ClH/c1-23(2)13-17-11-15(12-18(21(17)26)14-24(3)4)5-10-20(25)16-6-8-19(22)9-7-16;/h5-12,26H,13-14H2,1-4H3;1H/b10-5+;
InChIKeyYHBBZRJKWYBMEW-OAZHBLANSA-N
MW453.81 g/mol
LogP4.60
Rot. Bonds7

About (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride

(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride (PubChem CID 6519527) has the molecular formula C21H26BrClN2O2 and a molecular weight of 453.81 g/mol. Its IUPAC name is (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride
PubChem CID6519527
Molecular FormulaC21H26BrClN2O2
Molecular Weight453.81 g/mol
Exact Mass452.09
IUPAC Name(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride
SMILESCN(C)Cc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(CN(C)C)c1O.Cl
InChIInChI=1S/C21H25BrN2O2.ClH/c1-23(2)13-17-11-15(12-18(21(17)26)14-24(3)4)5-10-20(25)16-6-8-19(22)9-7-16;/h5-12,26H,13-14H2,1-4H3;1H/b10-5+;
InChIKeyYHBBZRJKWYBMEW-OAZHBLANSA-N
XLogP4.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.81
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride 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

(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride
CID 6519172
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one
CID 6374691
1-(4-bromophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-en-1-one
CID 69053713
1-(4-bromophenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 66704273
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 6519103
(Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 92531636
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
(Z)-3-[4-[bis(2-hydroxyethyl)amino]-3,5-dichlorophenyl]-1-(4-bromophenyl)prop-2-en-1-one
CID 58690652
(E)-1-(4-bromophenyl)-3-[3-(ethoxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19541346

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride (CID 6519527) is (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride is CN(C)Cc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(CN(C)C)c1O.Cl.
What is the InChIKey of (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is YHBBZRJKWYBMEW-OAZHBLANSA-N. The full InChI is InChI=1S/C21H25BrN2O2.ClH/c1-23(2)13-17-11-15(12-18(21(17)26)14-24(3)4)5-10-20(25)16-6-8-19(22)9-7-16;/h5-12,26H,13-14H2,1-4H3;1H/b10-5+;.
What are the key properties of (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride?
(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 453.81 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 6519527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).