1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene

C15H23BrO — CID 64995324

IUPAC1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene
SMILESCCC(CBr)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23BrO/c1-5-12(10-16)11-17-14-8-6-13(7-9-14)15(2,3)4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyMPQWXAUJPNCLSH-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.78
Rot. Bonds5

About 1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene

1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene (PubChem CID 64995324) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene
PubChem CID64995324
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene
SMILESCCC(CBr)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23BrO/c1-5-12(10-16)11-17-14-8-6-13(7-9-14)15(2,3)4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyMPQWXAUJPNCLSH-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.78
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

4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene
CID 64994734
(2R)-1-(4-tert-butylphenoxy)butan-2-amine
CID 94338350
4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene
CID 64995343
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794
2-bromo-6-[2-(bromomethyl)butoxy]naphthalene
CID 64995269
1-(bromomethyl)-4-(2-ethylbutoxy)benzene
CID 82929266
1-bromo-4-[2-(bromomethyl)pentoxy]benzene
CID 65010976
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
1-(chloromethyl)-4-(2-ethylbutoxy)benzene
CID 82928128
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
CID 65016574

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene?
The IUPAC name of 1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene (CID 64995324) is 1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene is CCC(CBr)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene?
The InChIKey is MPQWXAUJPNCLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-5-12(10-16)11-17-14-8-6-13(7-9-14)15(2,3)4/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene?
1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene has a molecular weight of 299.25 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene is sourced from PubChem (CID 64995324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).