1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene

C17H19BrO — CID 83937210

IUPAC1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene
SMILESCc1cc(Oc2ccccc2)ccc1C(C)CCBr
InChIInChI=1S/C17H19BrO/c1-13(10-11-18)17-9-8-16(12-14(17)2)19-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyGMVMZIXQFYBABG-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.68
Rot. Bonds5

About 1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene

1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene (PubChem CID 83937210) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene.

Molecular Properties

Compound Name1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene
PubChem CID83937210
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene
SMILESCc1cc(Oc2ccccc2)ccc1C(C)CCBr
InChIInChI=1S/C17H19BrO/c1-13(10-11-18)17-9-8-16(12-14(17)2)19-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyGMVMZIXQFYBABG-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene
CID 83936582
3-(2-methyl-4-phenoxyphenyl)butyl thiocyanate
CID 112719113
1-(2-methyl-4-phenoxyphenyl)ethanol
CID 82264634
6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
CID 83937319
3-(methylamino)-3-(2-methyl-4-phenoxyphenyl)propan-1-ol
CID 83937241
1-ethyl-4-[2-(2-methyl-4-phenoxyphenyl)propyl]triazole
CID 112719120
4-(2-methyl-4-phenoxyphenyl)heptan-1-amine
CID 83937212
2-methyl-1-[(Z)-non-6-en-4-yl]-4-phenoxybenzene
CID 83937295
2-methyl-4-phenoxyphenol
CID 23089676
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
1-(2-bromoethoxy)-3-phenoxybenzene
CID 86227563
2-methyl-N-[(2-methyl-4-phenoxyphenyl)methyl]propan-1-amine
CID 63552372

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene?
The IUPAC name of 1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene (CID 83937210) is 1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene.
What is the SMILES notation for 1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene?
The canonical SMILES for 1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene is Cc1cc(Oc2ccccc2)ccc1C(C)CCBr.
What is the InChIKey of 1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene?
The InChIKey is GMVMZIXQFYBABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-13(10-11-18)17-9-8-16(12-14(17)2)19-15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene?
1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene has a molecular weight of 319.24 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutan-2-yl)-2-methyl-4-phenoxybenzene is sourced from PubChem (CID 83937210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).