2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one

C13H17BrO2 — CID 82254707

IUPAC2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)C(Br)C(C)C)cc1C
InChIInChI=1S/C13H17BrO2/c1-8(2)12(14)13(15)10-5-6-11(16-4)9(3)7-10/h5-8,12H,1-4H3
InChIKeyNSHZFZHMNHDDPB-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.61
Rot. Bonds4

About 2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one

2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one (PubChem CID 82254707) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one
PubChem CID82254707
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)C(Br)C(C)C)cc1C
InChIInChI=1S/C13H17BrO2/c1-8(2)12(14)13(15)10-5-6-11(16-4)9(3)7-10/h5-8,12H,1-4H3
InChIKeyNSHZFZHMNHDDPB-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 103309388
2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-phenylethanone
CID 129094735
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-(4-methoxy-3-methylphenyl)propan-1-one
CID 82100699
methyl 4-(4-methoxy-3-methylphenyl)-4-oxo-3-(propan-2-ylamino)butanoate
CID 82348268
3-bromo-4-(4-methoxy-3-methylphenyl)pentan-2-one
CID 64719160
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
methyl 3-amino-4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 82348273
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 15324535
2-(1-hydroxybutan-2-ylamino)-1-(4-methoxy-3-methylphenyl)propan-1-one
CID 82100693
2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one (CID 82254707) is 2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one is COc1ccc(C(=O)C(Br)C(C)C)cc1C.
What is the InChIKey of 2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one?
The InChIKey is NSHZFZHMNHDDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-8(2)12(14)13(15)10-5-6-11(16-4)9(3)7-10/h5-8,12H,1-4H3.
What are the key properties of 2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one?
2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one has a molecular weight of 285.18 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 82254707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).