[bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane

C17H25BrO — CID 65020989

IUPAC[bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane
SMILESCOc1ccc(C(Br)C2CCCCCCC2)cc1C
InChIInChI=1S/C17H25BrO/c1-13-12-15(10-11-16(13)19-2)17(18)14-8-6-4-3-5-7-9-14/h10-12,14,17H,3-9H2,1-2H3
InChIKeyMJISUCWEUSCORU-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.80
Rot. Bonds3

About [bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane

[bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane (PubChem CID 65020989) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is [bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane.

Molecular Properties

Compound Name[bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane
PubChem CID65020989
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name[bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane
SMILESCOc1ccc(C(Br)C2CCCCCCC2)cc1C
InChIInChI=1S/C17H25BrO/c1-13-12-15(10-11-16(13)19-2)17(18)14-8-6-4-3-5-7-9-14/h10-12,14,17H,3-9H2,1-2H3
InChIKeyMJISUCWEUSCORU-UHFFFAOYSA-N
XLogP5.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.80
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

[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 63435662
4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene
CID 61085730
[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane
CID 65020691
2-[bromo(cyclohexyl)methyl]-6-methoxynaphthalene
CID 63444266
(R)-cyclobutyl-(4-methoxy-3-methylphenyl)methanamine;hydrochloride
CID 171213709
2-cycloheptyl-1-(4-methoxy-3-methylphenyl)ethanol
CID 114458561
2-cyclobutyl-2-(4-methoxy-3-methylphenyl)ethanamine
CID 82024046
1-[(R)-cyclohexyl-(4-methoxy-3-methylphenyl)methyl]piperazine
CID 171295207
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
2-(cycloheptylamino)-2-(4-methoxy-3-methylphenyl)ethanol
CID 62132634
2-(cyclohexylamino)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 62132442
4-(1-bromo-2-methylpropyl)-1-methoxy-2-methylbenzene
CID 61097588

Frequently Asked Questions

What is the IUPAC name of [bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane?
The IUPAC name of [bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane (CID 65020989) is [bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane.
What is the SMILES notation for [bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane?
The canonical SMILES for [bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane is COc1ccc(C(Br)C2CCCCCCC2)cc1C.
What is the InChIKey of [bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane?
The InChIKey is MJISUCWEUSCORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-13-12-15(10-11-16(13)19-2)17(18)14-8-6-4-3-5-7-9-14/h10-12,14,17H,3-9H2,1-2H3.
What are the key properties of [bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane?
[bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane has a molecular weight of 325.29 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane is sourced from PubChem (CID 65020989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).