(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride

C24H23BrClNO — CID 44570860

IUPAC(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
SMILESC=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1.Cl
InChIInChI=1S/C24H22BrNO.ClH/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22;/h3-15H,1,16-17H2,2H3;1H
InChIKeyMCMDJJBPNGLKKM-UHFFFAOYSA-N
MW456.81 g/mol
LogP6.39
Rot. Bonds7

About (4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride

(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride (PubChem CID 44570860) has the molecular formula C24H23BrClNO and a molecular weight of 456.81 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
PubChem CID44570860
Molecular FormulaC24H23BrClNO
Molecular Weight456.81 g/mol
Exact Mass455.07
IUPAC Name(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
SMILESC=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1.Cl
InChIInChI=1S/C24H22BrNO.ClH/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22;/h3-15H,1,16-17H2,2H3;1H
InChIKeyMCMDJJBPNGLKKM-UHFFFAOYSA-N
XLogP6.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.81
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]-phenylmethanone
CID 67785165
(4-fluorophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone
CID 54007184
(2,4-dichlorophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
CID 67784535
1-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]hexan-1-one;hydrochloride
CID 67853322
N-methyl-N-[(4-phenylphenyl)methyl]prop-2-en-1-amine
CID 57106093
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
CID 175497028
[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone
CID 68737945
(4-bromophenyl)-[2,3,5,6-tetrafluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]methanone
CID 73444840
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
N-[(4-bromophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
CID 78908264

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride?
The IUPAC name of (4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride (CID 44570860) is (4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for (4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride?
The canonical SMILES for (4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride is C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1.Cl.
What is the InChIKey of (4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride?
The InChIKey is MCMDJJBPNGLKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO.ClH/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22;/h3-15H,1,16-17H2,2H3;1H.
What are the key properties of (4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride?
(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride has a molecular weight of 456.81 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 44570860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).