2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene

C16H23Br — CID 66050873

IUPAC2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC2(CBr)CCCCC2)c1
InChIInChI=1S/C16H23Br/c1-13-6-7-14(2)15(10-13)11-16(12-17)8-4-3-5-9-16/h6-7,10H,3-5,8-9,11-12H2,1-2H3
InChIKeyAXWJTSKUTPADTO-UHFFFAOYSA-N
MW295.26 g/mol
LogP5.19
Rot. Bonds3

About 2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene

2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene (PubChem CID 66050873) has the molecular formula C16H23Br and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene
PubChem CID66050873
Molecular FormulaC16H23Br
Molecular Weight295.26 g/mol
Exact Mass294.10
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC2(CBr)CCCCC2)c1
InChIInChI=1S/C16H23Br/c1-13-6-7-14(2)15(10-13)11-16(12-17)8-4-3-5-9-16/h6-7,10H,3-5,8-9,11-12H2,1-2H3
InChIKeyAXWJTSKUTPADTO-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.26
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(bromomethyl)cyclohexyl]methyl]-4-fluoro-1-methylbenzene
CID 105376025
[1-[(2,5-dimethylphenyl)methyl]cyclopentyl]methanamine
CID 62725292
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,2-dimethylbenzene
CID 66048678
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-methylbenzene
CID 66048468
N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 65194883
8-[(2,5-dimethylphenyl)methyl]spiro[4.5]decan-8-ol
CID 114819189
N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline
CID 65010427
2-tert-butyl-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol
CID 63407081
1-[[1-(bromomethyl)cyclohexyl]methyl]-2,4-dichlorobenzene
CID 66051088
1-[(2,5-dimethylphenyl)methyl]-2-methylcyclohexan-1-amine
CID 54958154
N-[[1-[(2,5-dimethylphenyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 66026917
1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 55131213

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene (CID 66050873) is 2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene is Cc1ccc(C)c(CC2(CBr)CCCCC2)c1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene?
The InChIKey is AXWJTSKUTPADTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br/c1-13-6-7-14(2)15(10-13)11-16(12-17)8-4-3-5-9-16/h6-7,10H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene?
2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene has a molecular weight of 295.26 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene is sourced from PubChem (CID 66050873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).