3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one

C13H17BrO — CID 157470382

IUPAC3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one
SMILESCc1cccc(C)c1CC(=O)C(C)(C)Br
InChIInChI=1S/C13H17BrO/c1-9-6-5-7-10(2)11(9)8-12(15)13(3,4)14/h5-7H,8H2,1-4H3
InChIKeyKMAWEVGEWFJPLW-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.59
Rot. Bonds3

About 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one

3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one (PubChem CID 157470382) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one
PubChem CID157470382
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one
SMILESCc1cccc(C)c1CC(=O)C(C)(C)Br
InChIInChI=1S/C13H17BrO/c1-9-6-5-7-10(2)11(9)8-12(15)13(3,4)14/h5-7H,8H2,1-4H3
InChIKeyKMAWEVGEWFJPLW-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592982
1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599184
4-amino-1-(2,6-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 116608453
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one
CID 158205017
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 120687906
2-[[2-(2,6-dimethylphenyl)acetyl]amino]-2-methylbutanoic acid
CID 120686276
2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
N,3-bis(2,6-dimethylphenyl)-2-oxopropanamide
CID 158625322
1-(2,6-dimethylphenyl)pent-4-en-2-one
CID 116659518
2-amino-3-(2,6-dimethylphenyl)-2-methylpropanoic acid
CID 68716291
1-(4-amino-3-methylphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 116553942

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one?
The IUPAC name of 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one (CID 157470382) is 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one is Cc1cccc(C)c1CC(=O)C(C)(C)Br.
What is the InChIKey of 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one?
The InChIKey is KMAWEVGEWFJPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-9-6-5-7-10(2)11(9)8-12(15)13(3,4)14/h5-7H,8H2,1-4H3.
What are the key properties of 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one?
3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one has a molecular weight of 269.18 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 157470382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).