1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene

C17H25BrO2 — CID 65007893

IUPAC1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene
SMILESCOc1ccc(OCC2(CBr)CCC2)c(C(C)(C)C)c1
InChIInChI=1S/C17H25BrO2/c1-16(2,3)14-10-13(19-4)6-7-15(14)20-12-17(11-18)8-5-9-17/h6-7,10H,5,8-9,11-12H2,1-4H3
InChIKeyHBKZWBIGPCCEAG-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.94
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene

1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene (PubChem CID 65007893) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene
PubChem CID65007893
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene
SMILESCOc1ccc(OCC2(CBr)CCC2)c(C(C)(C)C)c1
InChIInChI=1S/C17H25BrO2/c1-16(2,3)14-10-13(19-4)6-7-15(14)20-12-17(11-18)8-5-9-17/h6-7,10H,5,8-9,11-12H2,1-4H3
InChIKeyHBKZWBIGPCCEAG-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
CID 43135423
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene
CID 65008049
1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane
CID 65009956
1-[[1-(bromomethyl)cyclopentyl]methoxy]-3,5-dimethoxybenzene
CID 65001653
methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate
CID 65007897
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene
CID 65008006
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane
CID 65010543
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657626
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2,4-difluorobenzene
CID 65002199
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
2-(2-tert-butyl-4-methoxyphenoxy)-1-cyclopentylethanone
CID 104751738

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene (CID 65007893) is 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene is COc1ccc(OCC2(CBr)CCC2)c(C(C)(C)C)c1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene?
The InChIKey is HBKZWBIGPCCEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-16(2,3)14-10-13(19-4)6-7-15(14)20-12-17(11-18)8-5-9-17/h6-7,10H,5,8-9,11-12H2,1-4H3.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene?
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene has a molecular weight of 341.29 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene is sourced from PubChem (CID 65007893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).