1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene

C15H23BrO — CID 65014860

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(OCC(CBr)C(C)(C)C)c1
InChIInChI=1S/C15H23BrO/c1-11-6-12(2)8-14(7-11)17-10-13(9-16)15(3,4)5/h6-8,13H,9-10H2,1-5H3
InChIKeyOCVOJFXLOVGZBO-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.74
Rot. Bonds4

About 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene

1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene (PubChem CID 65014860) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene
PubChem CID65014860
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(OCC(CBr)C(C)(C)C)c1
InChIInChI=1S/C15H23BrO/c1-11-6-12(2)8-14(7-11)17-10-13(9-16)15(3,4)5/h6-8,13H,9-10H2,1-5H3
InChIKeyOCVOJFXLOVGZBO-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
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

3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene
CID 103289405
1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene
CID 65203647
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
CID 65016574
3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile
CID 65016149
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene
CID 115492516
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene
CID 65014456
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
CID 65016473
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
CID 65015475
4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
CID 114672165
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
1-(2,2-diethoxyethoxy)-3,5-dimethylbenzene
CID 12661792
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene (CID 65014860) is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene is Cc1cc(C)cc(OCC(CBr)C(C)(C)C)c1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene?
The InChIKey is OCVOJFXLOVGZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-11-6-12(2)8-14(7-11)17-10-13(9-16)15(3,4)5/h6-8,13H,9-10H2,1-5H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene?
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene has a molecular weight of 299.25 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene is sourced from PubChem (CID 65014860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).