2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene

C15H23BrO — CID 64994983

IUPAC2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene
SMILESCCC(CBr)COc1cc(C(C)C)ccc1C
InChIInChI=1S/C15H23BrO/c1-5-13(9-16)10-17-15-8-14(11(2)3)7-6-12(15)4/h6-8,11,13H,5,9-10H2,1-4H3
InChIKeyXFIOIYLRLHUKHM-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.92
Rot. Bonds6

About 2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene

2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene (PubChem CID 64994983) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene
PubChem CID64994983
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene
SMILESCCC(CBr)COc1cc(C(C)C)ccc1C
InChIInChI=1S/C15H23BrO/c1-5-13(9-16)10-17-15-8-14(11(2)3)7-6-12(15)4/h6-8,11,13H,5,9-10H2,1-4H3
InChIKeyXFIOIYLRLHUKHM-UHFFFAOYSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.92
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

2-(2-ethylbutoxy)-1-methyl-4-propan-2-ylbenzene
CID 82924112
1-bromo-3-(2-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 112560709
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene
CID 64994734
2-(ethoxymethoxy)-1-methyl-4-propan-2-ylbenzene
CID 81005195
1-(4-methylphenyl)-2-(2-methyl-5-propan-2-ylphenoxy)ethanol
CID 63466297
2-hexoxy-1-methyl-4-propan-2-ylbenzene
CID 81004927
2-(2-methoxyethoxy)-1-methyl-4-propan-2-ylbenzene
CID 112722468
2-[(4-ethylphenyl)methoxy]-1-methyl-4-propan-2-ylbenzene
CID 81005543
3-amino-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-ol
CID 64897303
2-butan-2-yloxy-1-methyl-4-propan-2-ylbenzene
CID 81005711
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)ethanamine
CID 61035897

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene?
The IUPAC name of 2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene (CID 64994983) is 2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene is CCC(CBr)COc1cc(C(C)C)ccc1C.
What is the InChIKey of 2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene?
The InChIKey is XFIOIYLRLHUKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-5-13(9-16)10-17-15-8-14(11(2)3)7-6-12(15)4/h6-8,11,13H,5,9-10H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene?
2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene has a molecular weight of 299.25 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 64994983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).