[1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane

C17H25BrO — CID 65020671

IUPAC[1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane
SMILESCOc1ccc(CC(Br)C2CCCCCCC2)cc1
InChIInChI=1S/C17H25BrO/c1-19-16-11-9-14(10-12-16)13-17(18)15-7-5-3-2-4-6-8-15/h9-12,15,17H,2-8,13H2,1H3
InChIKeyOMETYJMVUBXJLN-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.36
Rot. Bonds4

About [1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane

[1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane (PubChem CID 65020671) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is [1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane.

Molecular Properties

Compound Name[1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane
PubChem CID65020671
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name[1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane
SMILESCOc1ccc(CC(Br)C2CCCCCCC2)cc1
InChIInChI=1S/C17H25BrO/c1-19-16-11-9-14(10-12-16)13-17(18)15-7-5-3-2-4-6-8-15/h9-12,15,17H,2-8,13H2,1H3
InChIKeyOMETYJMVUBXJLN-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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-(2-bromo-2-cyclobutylethyl)-4-methoxybenzene
CID 63017637
1-(2-bromo-3-cyclohexylpropyl)-4-methoxybenzene
CID 63544491
1-cyclohexyl-2-(4-methoxyphenyl)-N-methylethanamine
CID 54980091
4-(2-bromo-2-cyclopentylethyl)-1,2-dimethoxybenzene
CID 63017232
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
CID 64904387
N-[1-(4-methoxyphenyl)propan-2-yl]cycloheptanamine
CID 2846450
3-bromo-3-cyclohexyl-1-(4-methoxyphenyl)propan-1-one
CID 22934209
2-(2-bromo-2-cyclopentylethyl)naphthalene
CID 63543408
1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene
CID 66042501
1-cyclohexyl-N-[1-(4-methoxyphenyl)propan-2-yl]propan-1-amine
CID 63476458
1-(2-bromo-2-cyclobutylethyl)-4-fluorobenzene
CID 63018171
1-cyclooctyl-3-(4-methoxyphenyl)propan-1-ol
CID 80603730

Frequently Asked Questions

What is the IUPAC name of [1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane?
The IUPAC name of [1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane (CID 65020671) is [1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane.
What is the SMILES notation for [1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane?
The canonical SMILES for [1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane is COc1ccc(CC(Br)C2CCCCCCC2)cc1.
What is the InChIKey of [1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane?
The InChIKey is OMETYJMVUBXJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-19-16-11-9-14(10-12-16)13-17(18)15-7-5-3-2-4-6-8-15/h9-12,15,17H,2-8,13H2,1H3.
What are the key properties of [1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane?
[1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane has a molecular weight of 325.29 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane is sourced from PubChem (CID 65020671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).