1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene

C14H21BrO — CID 64995447

IUPAC1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1OCC(C)(C)CBr
InChIInChI=1S/C14H21BrO/c1-11(2)12-7-5-6-8-13(12)16-10-14(3,4)9-15/h5-8,11H,9-10H2,1-4H3
InChIKeyZMSCTHQGDVGIRL-UHFFFAOYSA-N
MW285.22 g/mol
LogP4.61
Rot. Bonds5

About 1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene

1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene (PubChem CID 64995447) has the molecular formula C14H21BrO and a molecular weight of 285.22 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
PubChem CID64995447
Molecular FormulaC14H21BrO
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1OCC(C)(C)CBr
InChIInChI=1S/C14H21BrO/c1-11(2)12-7-5-6-8-13(12)16-10-14(3,4)9-15/h5-8,11H,9-10H2,1-4H3
InChIKeyZMSCTHQGDVGIRL-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 54.61
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)-2-ethoxybenzene
CID 64995079
4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 115401745
2,2-dimethyl-3-(2-propan-2-ylphenoxy)propanoic acid
CID 20986649
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene
CID 64994697
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
(2R)-1-(2-propan-2-ylphenoxy)propan-2-amine
CID 30814005
1-amino-2-phenyl-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 64814427
1-[2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-2-ol
CID 78931116
N,2-dimethyl-4-(2-propan-2-ylphenoxy)butan-2-amine
CID 94686635
2-methyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 54853093

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene (CID 64995447) is 1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene is CC(C)c1ccccc1OCC(C)(C)CBr.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene?
The InChIKey is ZMSCTHQGDVGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-11(2)12-7-5-6-8-13(12)16-10-14(3,4)9-15/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene?
1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene has a molecular weight of 285.22 g/mol, XLogP of 4.61, 5 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)-2-propan-2-ylbenzene is sourced from PubChem (CID 64995447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).