1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene

C16H23BrO — CID 65001891

IUPAC1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene
SMILESCC(OCC1(CBr)CCCCC1)c1ccccc1
InChIInChI=1S/C16H23BrO/c1-14(15-8-4-2-5-9-15)18-13-16(12-17)10-6-3-7-11-16/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3
InChIKeyZHZJIJZKOZIGRN-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.11
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene

1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene (PubChem CID 65001891) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene
PubChem CID65001891
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene
SMILESCC(OCC1(CBr)CCCCC1)c1ccccc1
InChIInChI=1S/C16H23BrO/c1-14(15-8-4-2-5-9-15)18-13-16(12-17)10-6-3-7-11-16/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3
InChIKeyZHZJIJZKOZIGRN-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.11
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

1-(bromomethyl)-1-(4-methylpentan-2-yloxymethyl)cyclohexane
CID 65001994
1-(bromomethyl)-1-(propan-2-yloxymethyl)cyclobutane
CID 65007526
N'-hydroxy-2-[1-(1-phenylethoxymethyl)cyclopropyl]ethanimidamide
CID 77071325
1-(2-bromoethoxy)ethylbenzene
CID 24688557
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene
CID 65002254
1-(bromomethyl)-1-(2-methylpropoxymethyl)cyclohexane
CID 65001890
1-(bromomethyl)-1-(3-phenylprop-2-enoxymethyl)cycloheptane
CID 77052675
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-methylaniline
CID 65010121
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-methyl-2-phenylpentanamide
CID 115456296
1-(chloromethoxy)ethylbenzene
CID 13140582
1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane
CID 77052674
1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane
CID 65009956

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene (CID 65001891) is 1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene is CC(OCC1(CBr)CCCCC1)c1ccccc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene?
The InChIKey is ZHZJIJZKOZIGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-14(15-8-4-2-5-9-15)18-13-16(12-17)10-6-3-7-11-16/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene?
1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene has a molecular weight of 311.26 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methoxy]ethylbenzene is sourced from PubChem (CID 65001891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).