1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone

C17H23BrO2 — CID 65002255

IUPAC1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)ccc1OCC1(CBr)CCCCC1
InChIInChI=1S/C17H23BrO2/c1-13-6-7-16(15(10-13)14(2)19)20-12-17(11-18)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11-12H2,1-2H3
InChIKeyWYIDVLDDBQBYQT-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.92
Rot. Bonds5

About 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone

1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone (PubChem CID 65002255) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone
PubChem CID65002255
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)ccc1OCC1(CBr)CCCCC1
InChIInChI=1S/C17H23BrO2/c1-13-6-7-16(15(10-13)14(2)19)20-12-17(11-18)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11-12H2,1-2H3
InChIKeyWYIDVLDDBQBYQT-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(1-hydroxycyclopentyl)methoxy]-5-methylphenyl]ethanone
CID 65210652
1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
CID 65010357
1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
CID 65010017
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene
CID 65008049
2-[[1-(bromomethyl)cycloheptyl]methoxy]benzamide
CID 65009957
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
CID 43504846
1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004785
1-[4-[[1-(bromomethyl)cyclopentyl]methoxy]phenyl]ethanone
CID 65001694
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylbenzene
CID 65001597
1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone
CID 65008577
1-(bromomethyl)-1-[(2,4,6-trimethylphenoxy)methyl]cycloheptane
CID 65010061

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone?
The IUPAC name of 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone (CID 65002255) is 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone?
The canonical SMILES for 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone is CC(=O)c1cc(C)ccc1OCC1(CBr)CCCCC1.
What is the InChIKey of 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone?
The InChIKey is WYIDVLDDBQBYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-13-6-7-16(15(10-13)14(2)19)20-12-17(11-18)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone?
1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone has a molecular weight of 339.27 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone is sourced from PubChem (CID 65002255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).