1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one

C17H17BrClNO — CID 82777939

IUPAC1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one
SMILESCc1ccccc1N(C)CCC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C17H17BrClNO/c1-12-5-3-4-6-16(12)20(2)10-9-17(21)14-8-7-13(18)11-15(14)19/h3-8,11H,9-10H2,1-2H3
InChIKeyJILIFPQPVWMGRG-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.12
Rot. Bonds5

About 1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one

1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one (PubChem CID 82777939) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one
PubChem CID82777939
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one
SMILESCc1ccccc1N(C)CCC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C17H17BrClNO/c1-12-5-3-4-6-16(12)20(2)10-9-17(21)14-8-7-13(18)11-15(14)19/h3-8,11H,9-10H2,1-2H3
InChIKeyJILIFPQPVWMGRG-UHFFFAOYSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one
CID 82780037
1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylamino)propyl-methylamino]propan-1-one
CID 82779868
1-(4-bromo-2-chlorophenyl)-3-[butan-2-yl(methyl)amino]propan-1-one
CID 82779483
1-(4-bromo-2-chlorophenyl)-3-[furan-2-ylmethyl(methyl)amino]propan-1-one
CID 82779411
1-(2-chlorophenyl)-3-(2-fluoro-N-methylanilino)propan-1-one
CID 62644011
3-[(3-bromophenyl)methyl-methylamino]-1-(2-chlorophenyl)propan-1-one
CID 63493359
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
1-(4-bromo-2-chlorophenyl)-3-[butan-2-yl(2-methoxyethyl)amino]propan-1-one
CID 82778702
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-chlorophenyl)propan-1-one
CID 62642965
2-amino-4-bromo-N-methyl-N-(2-methylphenyl)benzamide
CID 79721752
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one (CID 82777939) is 1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one is Cc1ccccc1N(C)CCC(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one?
The InChIKey is JILIFPQPVWMGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-12-5-3-4-6-16(12)20(2)10-9-17(21)14-8-7-13(18)11-15(14)19/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one?
1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one has a molecular weight of 366.69 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one is sourced from PubChem (CID 82777939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).