(2-bromo-4-methylpentan-3-yl)oxymethylbenzene

C13H19BrO — CID 141136218

IUPAC(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
SMILESCC(C)C(OCc1ccccc1)C(C)Br
InChIInChI=1S/C13H19BrO/c1-10(2)13(11(3)14)15-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3
InChIKeyDMNIJIXXDKQFRR-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.01
Rot. Bonds5

About (2-bromo-4-methylpentan-3-yl)oxymethylbenzene

(2-bromo-4-methylpentan-3-yl)oxymethylbenzene (PubChem CID 141136218) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is (2-bromo-4-methylpentan-3-yl)oxymethylbenzene.

Molecular Properties

Compound Name(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
PubChem CID141136218
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
SMILESCC(C)C(OCc1ccccc1)C(C)Br
InChIInChI=1S/C13H19BrO/c1-10(2)13(11(3)14)15-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3
InChIKeyDMNIJIXXDKQFRR-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.01
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)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
1-bromo-1-phenylmethoxypropan-2-ol
CID 67553340
[(3R,4S)-2,4-dimethyl-5-methylideneheptan-3-yl]oxymethylbenzene
CID 134991831
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
1-chloroethoxymethylbenzene
CID 12510706
[(2S)-3,3-dimethylbutan-2-yl]oxymethylbenzene;ethane
CID 143788890
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
butan-2-yloxymethylbenzene;ethane
CID 161043537
2-methyl-4-phenylmethoxyhexane-1,3,5-triol
CID 123316682
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylpentan-3-yl)oxymethylbenzene?
The IUPAC name of (2-bromo-4-methylpentan-3-yl)oxymethylbenzene (CID 141136218) is (2-bromo-4-methylpentan-3-yl)oxymethylbenzene.
What is the SMILES notation for (2-bromo-4-methylpentan-3-yl)oxymethylbenzene?
The canonical SMILES for (2-bromo-4-methylpentan-3-yl)oxymethylbenzene is CC(C)C(OCc1ccccc1)C(C)Br.
What is the InChIKey of (2-bromo-4-methylpentan-3-yl)oxymethylbenzene?
The InChIKey is DMNIJIXXDKQFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-10(2)13(11(3)14)15-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3.
What are the key properties of (2-bromo-4-methylpentan-3-yl)oxymethylbenzene?
(2-bromo-4-methylpentan-3-yl)oxymethylbenzene has a molecular weight of 271.20 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylpentan-3-yl)oxymethylbenzene is sourced from PubChem (CID 141136218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).