2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone

C16H14BrCl2NO — CID 60650670

IUPAC2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone
SMILESCN(CC(=O)c1ccc(Cl)cc1Cl)Cc1ccc(Br)cc1
InChIInChI=1S/C16H14BrCl2NO/c1-20(9-11-2-4-12(17)5-3-11)10-16(21)14-7-6-13(18)8-15(14)19/h2-8H,9-10H2,1H3
InChIKeyQLSQKDOLAGGKBG-UHFFFAOYSA-N
MW387.10 g/mol
LogP5.07
Rot. Bonds5

About 2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone

2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone (PubChem CID 60650670) has the molecular formula C16H14BrCl2NO and a molecular weight of 387.10 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone
PubChem CID60650670
Molecular FormulaC16H14BrCl2NO
Molecular Weight387.10 g/mol
Exact Mass384.96
IUPAC Name2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone
SMILESCN(CC(=O)c1ccc(Cl)cc1Cl)Cc1ccc(Br)cc1
InChIInChI=1S/C16H14BrCl2NO/c1-20(9-11-2-4-12(17)5-3-11)10-16(21)14-7-6-13(18)8-15(14)19/h2-8H,9-10H2,1H3
InChIKeyQLSQKDOLAGGKBG-UHFFFAOYSA-N
XLogP5.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.10
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone (CID 60650670) is 2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone is CN(CC(=O)c1ccc(Cl)cc1Cl)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is QLSQKDOLAGGKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2NO/c1-20(9-11-2-4-12(17)5-3-11)10-16(21)14-7-6-13(18)8-15(14)19/h2-8H,9-10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone?
2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone has a molecular weight of 387.10 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 60650670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).