1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene

C15H23BrO — CID 64995339

IUPAC1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene
SMILESCC(C)(CBr)COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H23BrO/c1-14(2,3)12-7-6-8-13(9-12)17-11-15(4,5)10-16/h6-9H,10-11H2,1-5H3
InChIKeyNLQQCLZWJZJJPH-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.78
Rot. Bonds4

About 1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene

1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene (PubChem CID 64995339) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene
PubChem CID64995339
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene
SMILESCC(C)(CBr)COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H23BrO/c1-14(2,3)12-7-6-8-13(9-12)17-11-15(4,5)10-16/h6-9H,10-11H2,1-5H3
InChIKeyNLQQCLZWJZJJPH-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.78
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-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene
CID 64995020
1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene
CID 65000197
3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 79628807
1-amino-3-(3-tert-butylphenoxy)-2-methylpropan-2-ol
CID 64815259
1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene
CID 64995461
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654
2-(3-tert-butylphenoxy)-N,N-diethylethanamine
CID 20619676
2-(3-bromo-2,2-dimethylpropoxy)-1,3-dimethylbenzene
CID 64995499
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene
CID 20738671

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene (CID 64995339) is 1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene is CC(C)(CBr)COc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene?
The InChIKey is NLQQCLZWJZJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-14(2,3)12-7-6-8-13(9-12)17-11-15(4,5)10-16/h6-9H,10-11H2,1-5H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene?
1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene has a molecular weight of 299.25 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene is sourced from PubChem (CID 64995339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).