5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one

C15H22BrNO2 — CID 115236291

IUPAC5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one
SMILESCOc1c(C)c(C)c(Br)c(C)c1NCCCC(C)=O
InChIInChI=1S/C15H22BrNO2/c1-9(18)7-6-8-17-14-12(4)13(16)10(2)11(3)15(14)19-5/h17H,6-8H2,1-5H3
InChIKeyLZBTWGXDXGCBLB-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.16
Rot. Bonds6

About 5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one

5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one (PubChem CID 115236291) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one.

Molecular Properties

Compound Name5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one
PubChem CID115236291
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one
SMILESCOc1c(C)c(C)c(Br)c(C)c1NCCCC(C)=O
InChIInChI=1S/C15H22BrNO2/c1-9(18)7-6-8-17-14-12(4)13(16)10(2)11(3)15(14)19-5/h17H,6-8H2,1-5H3
InChIKeyLZBTWGXDXGCBLB-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline
CID 115215467
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)ethanol
CID 115216070
5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline
CID 115262775
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
N-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)carbamoyl chloride
CID 115194439
4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 11572987
4-(2-methoxy-3,4,6-trimethylanilino)butan-2-one
CID 115235463
1-(5-chloro-2-methoxy-3,4,6-trimethylanilino)propan-2-one
CID 115234523
N'-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)oxamide
CID 115191621
2-[(5-bromo-2-methoxy-3,4,6-trimethylanilino)methyl]butan-1-ol
CID 115250590
5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one
CID 115236229
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone
CID 116829936

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one?
The IUPAC name of 5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one (CID 115236291) is 5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one.
What is the SMILES notation for 5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one?
The canonical SMILES for 5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one is COc1c(C)c(C)c(Br)c(C)c1NCCCC(C)=O.
What is the InChIKey of 5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one?
The InChIKey is LZBTWGXDXGCBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-9(18)7-6-8-17-14-12(4)13(16)10(2)11(3)15(14)19-5/h17H,6-8H2,1-5H3.
What are the key properties of 5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one?
5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one has a molecular weight of 328.25 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one is sourced from PubChem (CID 115236291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).