1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene

C16H23BrO — CID 66042501

IUPAC1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene
SMILESCOc1ccc(CC(CBr)CC2CCCC2)cc1
InChIInChI=1S/C16H23BrO/c1-18-16-8-6-14(7-9-16)11-15(12-17)10-13-4-2-3-5-13/h6-9,13,15H,2-5,10-12H2,1H3
InChIKeyCDNRDCYKDACSJU-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.83
Rot. Bonds6

About 1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene

1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene (PubChem CID 66042501) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene
PubChem CID66042501
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene
SMILESCOc1ccc(CC(CBr)CC2CCCC2)cc1
InChIInChI=1S/C16H23BrO/c1-18-16-8-6-14(7-9-16)11-15(12-17)10-13-4-2-3-5-13/h6-9,13,15H,2-5,10-12H2,1H3
InChIKeyCDNRDCYKDACSJU-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.83
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)-4-cyclopentylbutyl]-4-methoxybenzene
CID 114193331
2-(cyclopentylmethyl)-3-(4-methoxyphenyl)-N-propan-2-ylpropan-1-amine
CID 63523515
1-(2-bromo-3-cyclohexylpropyl)-4-methoxybenzene
CID 63544491
2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
CID 66043103
[1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane
CID 65020671
1-(2-bromo-2-cyclobutylethyl)-4-methoxybenzene
CID 63017637
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane
CID 66041474
1-cyclohexyl-2-(4-methoxyphenyl)-N-methylethanamine
CID 54980091
1-(1-bromo-2-cyclobutylethyl)-4-methoxybenzene
CID 103165731
1-[2-(bromomethyl)undecyl]-4-methoxybenzene
CID 66041899
1-[2-(bromomethyl)-6-methoxyhexyl]-4-methoxybenzene
CID 104650707
4-[2-(cyclopentylmethyl)butyl]phenol
CID 57064964

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene (CID 66042501) is 1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene is COc1ccc(CC(CBr)CC2CCCC2)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene?
The InChIKey is CDNRDCYKDACSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-18-16-8-6-14(7-9-16)11-15(12-17)10-13-4-2-3-5-13/h6-9,13,15H,2-5,10-12H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene?
1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene has a molecular weight of 311.26 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene is sourced from PubChem (CID 66042501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).