4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene

C13H17BrO2 — CID 61085730

IUPAC4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(C(Br)C2CCC2)cc1OC
InChIInChI=1S/C13H17BrO2/c1-15-11-7-6-10(8-12(11)16-2)13(14)9-4-3-5-9/h6-9,13H,3-5H2,1-2H3
InChIKeyROSTVPIOBLFOTF-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.94
Rot. Bonds4

About 4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene

4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene (PubChem CID 61085730) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene
PubChem CID61085730
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(C(Br)C2CCC2)cc1OC
InChIInChI=1S/C13H17BrO2/c1-15-11-7-6-10(8-12(11)16-2)13(14)9-4-3-5-9/h6-9,13H,3-5H2,1-2H3
InChIKeyROSTVPIOBLFOTF-UHFFFAOYSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[bromo-(4-methoxy-3-methylphenyl)methyl]cyclooctane
CID 65020989
[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 63435662
4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
CID 63440289
2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane
CID 81326671
2-[bromo(cyclohexyl)methyl]-6-methoxynaphthalene
CID 63444266
(2S)-2-cyclobutyl-2-(3,4-dimethoxyphenyl)-N-methylethanamine;hydrochloride
CID 175283324
2-cyclobutyl-2-(3,4-dimethoxyphenyl)-N-methylethanamine;hydrochloride
CID 71776049
[2-cyclobutyl-1-(3,4-dimethoxyphenyl)ethyl]hydrazine
CID 105192203
(1R,2S)-2-amino-1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 171162193
N-[cycloheptyl-(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62587576
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
4-(2-bromo-2-cyclopentylethyl)-1,2-dimethoxybenzene
CID 63017232

Frequently Asked Questions

What is the IUPAC name of 4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene (CID 61085730) is 4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene is COc1ccc(C(Br)C2CCC2)cc1OC.
What is the InChIKey of 4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene?
The InChIKey is ROSTVPIOBLFOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-15-11-7-6-10(8-12(11)16-2)13(14)9-4-3-5-9/h6-9,13H,3-5H2,1-2H3.
What are the key properties of 4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene?
4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene has a molecular weight of 285.18 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 61085730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).