1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene

C14H19BrO2 — CID 65008049

IUPAC1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1OCC1(CBr)CCC1
InChIInChI=1S/C14H19BrO2/c1-11-4-5-12(13(8-11)16-2)17-10-14(9-15)6-3-7-14/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyYRWMLTQBUMOZSN-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.95
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene

1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene (PubChem CID 65008049) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene
PubChem CID65008049
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1OCC1(CBr)CCC1
InChIInChI=1S/C14H19BrO2/c1-11-4-5-12(13(8-11)16-2)17-10-14(9-15)6-3-7-14/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyYRWMLTQBUMOZSN-UHFFFAOYSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.95
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

methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate
CID 65007897
1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
CID 65010357
1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
CID 65010017
[1-[(2-methoxy-4-methylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002702
2-[1-[(2-methoxy-4-methylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498044
1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone
CID 65008577
1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone
CID 65002255
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene
CID 65007893
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylbenzene
CID 65001597
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657626
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene (CID 65008049) is 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene is COc1cc(C)ccc1OCC1(CBr)CCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene?
The InChIKey is YRWMLTQBUMOZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-11-4-5-12(13(8-11)16-2)17-10-14(9-15)6-3-7-14/h4-5,8H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene?
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene has a molecular weight of 299.21 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene is sourced from PubChem (CID 65008049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).