[(2R)-4-bromo-2-methylbutoxy]methylbenzene

C12H17BrO — CID 174482888

IUPAC[(2R)-4-bromo-2-methylbutoxy]methylbenzene
SMILESC[C@H](CCBr)COCc1ccccc1
InChIInChI=1S/C12H17BrO/c1-11(7-8-13)9-14-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/t11-/m1/s1
InChIKeyYBNHPUMNBJRQST-LLVKDONJSA-N
MW257.17 g/mol
LogP3.62
Rot. Bonds6

About [(2R)-4-bromo-2-methylbutoxy]methylbenzene

[(2R)-4-bromo-2-methylbutoxy]methylbenzene (PubChem CID 174482888) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is [(2R)-4-bromo-2-methylbutoxy]methylbenzene.

Molecular Properties

Compound Name[(2R)-4-bromo-2-methylbutoxy]methylbenzene
PubChem CID174482888
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name[(2R)-4-bromo-2-methylbutoxy]methylbenzene
SMILESC[C@H](CCBr)COCc1ccccc1
InChIInChI=1S/C12H17BrO/c1-11(7-8-13)9-14-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/t11-/m1/s1
InChIKeyYBNHPUMNBJRQST-LLVKDONJSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.62
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

[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
(3R)-3-methyl-4-phenylmethoxybutanenitrile
CID 69233531
[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene
CID 165447178
ethane;phenylmethoxymethylbenzene
CID 90943549
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2,2-dibromoethoxymethylbenzene
CID 14668834
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
CID 134854729
[(E,2R)-5-bromo-2-methylpent-3-enoxy]methylbenzene
CID 135014115
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
2-(aminomethyl)-5-methyl-6-phenylmethoxyhexanoic acid
CID 139389936

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-bromo-2-methylbutoxy]methylbenzene?
The IUPAC name of [(2R)-4-bromo-2-methylbutoxy]methylbenzene (CID 174482888) is [(2R)-4-bromo-2-methylbutoxy]methylbenzene.
What is the SMILES notation for [(2R)-4-bromo-2-methylbutoxy]methylbenzene?
The canonical SMILES for [(2R)-4-bromo-2-methylbutoxy]methylbenzene is C[C@H](CCBr)COCc1ccccc1.
What is the InChIKey of [(2R)-4-bromo-2-methylbutoxy]methylbenzene?
The InChIKey is YBNHPUMNBJRQST-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17BrO/c1-11(7-8-13)9-14-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-4-bromo-2-methylbutoxy]methylbenzene?
[(2R)-4-bromo-2-methylbutoxy]methylbenzene has a molecular weight of 257.17 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-bromo-2-methylbutoxy]methylbenzene is sourced from PubChem (CID 174482888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).