1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene

C15H21BrO — CID 66321621

IUPAC1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene
SMILESCc1ccc(C(CBr)OCC2CCCC2)cc1
InChIInChI=1S/C15H21BrO/c1-12-6-8-14(9-7-12)15(10-16)17-11-13-4-2-3-5-13/h6-9,13,15H,2-5,10-11H2,1H3
InChIKeyTUQDHFQNSSDXQO-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.64
Rot. Bonds5

About 1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene

1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene (PubChem CID 66321621) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene
PubChem CID66321621
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene
SMILESCc1ccc(C(CBr)OCC2CCCC2)cc1
InChIInChI=1S/C15H21BrO/c1-12-6-8-14(9-7-12)15(10-16)17-11-13-4-2-3-5-13/h6-9,13,15H,2-5,10-11H2,1H3
InChIKeyTUQDHFQNSSDXQO-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene?
The IUPAC name of 1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene (CID 66321621) is 1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene?
The canonical SMILES for 1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene is Cc1ccc(C(CBr)OCC2CCCC2)cc1.
What is the InChIKey of 1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene?
The InChIKey is TUQDHFQNSSDXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-12-6-8-14(9-7-12)15(10-16)17-11-13-4-2-3-5-13/h6-9,13,15H,2-5,10-11H2,1H3.
What are the key properties of 1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene?
1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene has a molecular weight of 297.24 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene is sourced from PubChem (CID 66321621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).