1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one

C17H18BrNO — CID 100817184

IUPAC1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one
SMILESCc1ccc(NCCC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C17H18BrNO/c1-12-3-8-16(13(2)11-12)19-10-9-17(20)14-4-6-15(18)7-5-14/h3-8,11,19H,9-10H2,1-2H3
InChIKeyYSKTZEUWKHEBDF-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.75
Rot. Bonds5

About 1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one

1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one (PubChem CID 100817184) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one
PubChem CID100817184
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one
SMILESCc1ccc(NCCC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C17H18BrNO/c1-12-3-8-16(13(2)11-12)19-10-9-17(20)14-4-6-15(18)7-5-14/h3-8,11,19H,9-10H2,1-2H3
InChIKeyYSKTZEUWKHEBDF-UHFFFAOYSA-N
XLogP4.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-2-(2,4-dimethylanilino)ethanone
CID 12909509
1-(4-bromophenyl)-2-(2,5-dimethylphenyl)sulfinylethanone
CID 64637079
N'-[2-(2,4-dimethylanilino)acetyl]-4-(3,4-dimethylphenyl)-4-oxobutanehydrazide
CID 55406874
2-(4-bromophenyl)-N-(2,4-dimethylphenyl)acetamide
CID 2600129
3-(2,6-dimethylanilino)-1-(4-methylphenyl)propan-1-one
CID 94278587
1-(4-bromophenyl)-3-(4-fluoroanilino)propan-1-one
CID 3403604
N-(4-bromo-2-methylphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 109040066
1-(3,4-dimethylphenyl)-3-(4-methylanilino)propan-1-one
CID 94278599
N-[(4-bromophenyl)methylideneamino]-2-(2,4-dimethylanilino)acetamide
CID 4630248
1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
CID 877755
N-(4-bromo-2-methylphenyl)-2,4-dimethylbenzamide
CID 953255
3-(3-bromo-4-methylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 109035100

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one (CID 100817184) is 1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one is Cc1ccc(NCCC(=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one?
The InChIKey is YSKTZEUWKHEBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-12-3-8-16(13(2)11-12)19-10-9-17(20)14-4-6-15(18)7-5-14/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one?
1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one has a molecular weight of 332.24 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2,4-dimethylanilino)propan-1-one is sourced from PubChem (CID 100817184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).