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

C15H23BrO — CID 65014456

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene
SMILESCc1cccc(OCC(CBr)C(C)(C)C)c1C
InChIInChI=1S/C15H23BrO/c1-11-7-6-8-14(12(11)2)17-10-13(9-16)15(3,4)5/h6-8,13H,9-10H2,1-5H3
InChIKeyXZTJMBBLYTXXCV-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.74
Rot. Bonds4

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

1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene (PubChem CID 65014456) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene
PubChem CID65014456
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene
SMILESCc1cccc(OCC(CBr)C(C)(C)C)c1C
InChIInChI=1S/C15H23BrO/c1-11-7-6-8-14(12(11)2)17-10-13(9-16)15(3,4)5/h6-8,13H,9-10H2,1-5H3
InChIKeyXZTJMBBLYTXXCV-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

1-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene
CID 4198790
3,3-dimethyl-2-[(2-methylphenoxy)methyl]butan-1-amine
CID 117242353
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 25271750
3-(2,3-dimethylphenoxy)-2-methylpropanenitrile
CID 43367428
2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012531
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene
CID 65014860
1,2-dimethyl-3-(2-methylpropoxy)benzene;ethane;1-fluoro-3-methoxy-2-methylbenzene
CID 142488537
3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile
CID 65016149
1-(2,3-dimethylphenoxy)-N-ethylpentan-2-amine
CID 62042546
1-(2,3-dimethylphenoxy)-2-methylbutan-2-ol
CID 114495975
3-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)propan-1-ol
CID 64804810

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene (CID 65014456) is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene is Cc1cccc(OCC(CBr)C(C)(C)C)c1C.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene?
The InChIKey is XZTJMBBLYTXXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-11-7-6-8-14(12(11)2)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]-2,3-dimethylbenzene?
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-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]-2,3-dimethylbenzene is sourced from PubChem (CID 65014456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).