1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene

C17H25BrO — CID 115492529

IUPAC1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene
SMILESCCCCc1ccc(OCC2(CBr)CCCC2)cc1
InChIInChI=1S/C17H25BrO/c1-2-3-6-15-7-9-16(10-8-15)19-14-17(13-18)11-4-5-12-17/h7-10H,2-6,11-14H2,1H3
InChIKeyYXJVMJIATLMNJL-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.36
Rot. Bonds7

About 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene

1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene (PubChem CID 115492529) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene
PubChem CID115492529
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene
SMILESCCCCc1ccc(OCC2(CBr)CCCC2)cc1
InChIInChI=1S/C17H25BrO/c1-2-3-6-15-7-9-16(10-8-15)19-14-17(13-18)11-4-5-12-17/h7-10H,2-6,11-14H2,1H3
InChIKeyYXJVMJIATLMNJL-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.36
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-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene
CID 65002392
1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
CID 65010002
[1-[(4-butylphenoxy)methyl]cyclopropyl]methanethiol
CID 115493689
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylbenzene
CID 65001597
1-[[1-(bromomethyl)cyclopropyl]methoxy]-4-ethoxybenzene
CID 65008315
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylsulfanylbenzene
CID 65001091
1-[4-[[1-(bromomethyl)cyclopentyl]methoxy]phenyl]ethanone
CID 65001694
4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile
CID 65010301
1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one
CID 115494528
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
1-[[1-(bromomethyl)cyclobutyl]methoxy]-4-methylsulfonylbenzene
CID 65008059
1-[[1-(bromomethyl)cyclopentyl]methoxy]-3-ethylbenzene
CID 65001286

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene (CID 115492529) is 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene is CCCCc1ccc(OCC2(CBr)CCCC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene?
The InChIKey is YXJVMJIATLMNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-2-3-6-15-7-9-16(10-8-15)19-14-17(13-18)11-4-5-12-17/h7-10H,2-6,11-14H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene?
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene has a molecular weight of 325.29 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene is sourced from PubChem (CID 115492529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).