1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene

C14H21BrO — CID 64995454

IUPAC1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene
SMILESCc1cc(C)c(C)c(OCC(C)(C)CBr)c1
InChIInChI=1S/C14H21BrO/c1-10-6-11(2)12(3)13(7-10)16-9-14(4,5)8-15/h6-7H,8-9H2,1-5H3
InChIKeyOPMDDIALVZYFJY-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.41
Rot. Bonds4

About 1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene

1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene (PubChem CID 64995454) has the molecular formula C14H21BrO and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene
PubChem CID64995454
Molecular FormulaC14H21BrO
Molecular Weight285.23 g/mol
Exact Mass284.08
IUPAC Name1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene
SMILESCc1cc(C)c(C)c(OCC(C)(C)CBr)c1
InChIInChI=1S/C14H21BrO/c1-10-6-11(2)12(3)13(7-10)16-9-14(4,5)8-15/h6-7H,8-9H2,1-5H3
InChIKeyOPMDDIALVZYFJY-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.41
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-dimethyl-N-propyl-3-(2,3,5-trimethylphenoxy)propan-1-amine
CID 79626726
1-amino-2-methyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 64812758
2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene
CID 64995276
2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene
CID 102981408
tert-butyl-[2-(2,3,5-trimethylphenoxy)ethyl]azanium
CID 2262255
2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65004130
2-(3-bromo-2,2-dimethylpropoxy)-1,3-dimethylbenzene
CID 64995499
2-ethyl-2-[(2,3,5-trimethylphenoxy)methyl]butane-1-sulfonamide
CID 65003897
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
CID 65257217
N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine
CID 63497364
1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene
CID 64995079
1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 43799992

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene (CID 64995454) is 1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene is Cc1cc(C)c(C)c(OCC(C)(C)CBr)c1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene?
The InChIKey is OPMDDIALVZYFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-10-6-11(2)12(3)13(7-10)16-9-14(4,5)8-15/h6-7H,8-9H2,1-5H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene?
1-(3-bromo-2,2-dimethylpropoxy)-2,3,5-trimethylbenzene has a molecular weight of 285.23 g/mol, XLogP of 4.41, 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)-2,3,5-trimethylbenzene is sourced from PubChem (CID 64995454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).