1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene

C17H25BrO — CID 114193331

IUPAC1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene
SMILESCOc1ccc(CC(CBr)CCC2CCCC2)cc1
InChIInChI=1S/C17H25BrO/c1-19-17-10-8-15(9-11-17)12-16(13-18)7-6-14-4-2-3-5-14/h8-11,14,16H,2-7,12-13H2,1H3
InChIKeyCFFLQNYGHIJPRF-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.22
Rot. Bonds7

About 1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene

1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene (PubChem CID 114193331) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene
PubChem CID114193331
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene
SMILESCOc1ccc(CC(CBr)CCC2CCCC2)cc1
InChIInChI=1S/C17H25BrO/c1-19-17-10-8-15(9-11-17)12-16(13-18)7-6-14-4-2-3-5-14/h8-11,14,16H,2-7,12-13H2,1H3
InChIKeyCFFLQNYGHIJPRF-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
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-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene
CID 66042501
1-[2-(bromomethyl)-6,6-dimethylheptyl]-4-methoxybenzene
CID 114210581
1-[2-(bromomethyl)-4-tert-butylsulfanylbutyl]-4-methoxybenzene
CID 114271571
1-[2-(bromomethyl)-6-methoxyhexyl]-4-methoxybenzene
CID 104650707
1-[2-(bromomethyl)undecyl]-4-methoxybenzene
CID 66041899
1-(2-bromo-3-cyclohexylpropyl)-4-methoxybenzene
CID 63544491
2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
CID 66043103
2-(cyclopentylmethyl)-3-(4-methoxyphenyl)-N-propan-2-ylpropan-1-amine
CID 63523515
[1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane
CID 65020671
1-(2-bromo-2-cyclobutylethyl)-4-methoxybenzene
CID 63017637
3-[2-(4-methoxyphenyl)ethyl]cycloheptan-1-amine
CID 65443041
2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene
CID 63443780

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene (CID 114193331) is 1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene is COc1ccc(CC(CBr)CCC2CCCC2)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene?
The InChIKey is CFFLQNYGHIJPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-19-17-10-8-15(9-11-17)12-16(13-18)7-6-14-4-2-3-5-14/h8-11,14,16H,2-7,12-13H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene?
1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene has a molecular weight of 325.29 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene is sourced from PubChem (CID 114193331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).