(E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one

C24H22BrNO — CID 135254667

IUPAC(E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one
SMILESCN(C/C(=C\c1ccccc1Br)C(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H22BrNO/c1-26(17-19-10-4-2-5-11-19)18-22(16-21-14-8-9-15-23(21)25)24(27)20-12-6-3-7-13-20/h2-16H,17-18H2,1H3/b22-16+
InChIKeyXUARYTHMAIGPDY-CJLVFECKSA-N
MW420.35 g/mol
LogP5.85
Rot. Bonds7

About (E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one

(E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one (PubChem CID 135254667) has the molecular formula C24H22BrNO and a molecular weight of 420.35 g/mol. Its IUPAC name is (E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one
PubChem CID135254667
Molecular FormulaC24H22BrNO
Molecular Weight420.35 g/mol
Exact Mass419.09
IUPAC Name(E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one
SMILESCN(C/C(=C\c1ccccc1Br)C(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H22BrNO/c1-26(17-19-10-4-2-5-11-19)18-22(16-21-14-8-9-15-23(21)25)24(27)20-12-6-3-7-13-20/h2-16H,17-18H2,1H3/b22-16+
InChIKeyXUARYTHMAIGPDY-CJLVFECKSA-N
XLogP5.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.85
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

(2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one
CID 71485331
methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate
CID 10799648
2-[benzyl(methyl)amino]acetyl chloride
CID 39254606
ethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-phenylprop-2-enoate
CID 23652081
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N-benzyl-N-methyl-2-oxo-2-phenylacetamide
CID 15890511
(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid
CID 82160261
4-[3-[benzyl(methyl)amino]-2-methylprop-1-enyl]-N-hydroxybenzamide
CID 73033238
(1E)-4-[[benzyl(methyl)amino]methyl]-1,2-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 162328423
(E)-2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 158443747
methyl (Z)-2-(bromomethyl)-3-(2-bromophenyl)prop-2-enoate
CID 46848449
2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
CID 59826363

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one (CID 135254667) is (E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one is CN(C/C(=C\c1ccccc1Br)C(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of (E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is XUARYTHMAIGPDY-CJLVFECKSA-N. The full InChI is InChI=1S/C24H22BrNO/c1-26(17-19-10-4-2-5-11-19)18-22(16-21-14-8-9-15-23(21)25)24(27)20-12-6-3-7-13-20/h2-16H,17-18H2,1H3/b22-16+.
What are the key properties of (E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one?
(E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 420.35 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[benzyl(methyl)amino]methyl]-3-(2-bromophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 135254667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).