5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole

C16H21BrO3 — CID 65001893

IUPAC5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole
SMILESBrCC1(COCc2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C16H21BrO3/c17-10-16(6-2-1-3-7-16)11-18-9-13-4-5-14-15(8-13)20-12-19-14/h4-5,8H,1-3,6-7,9-12H2
InChIKeyYGHPRFIWAAQDBM-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.28
Rot. Bonds5

About 5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole

5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole (PubChem CID 65001893) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole
PubChem CID65001893
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole
SMILESBrCC1(COCc2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C16H21BrO3/c17-10-16(6-2-1-3-7-16)11-18-9-13-4-5-14-15(8-13)20-12-19-14/h4-5,8H,1-3,6-7,9-12H2
InChIKeyYGHPRFIWAAQDBM-UHFFFAOYSA-N
XLogP4.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole
CID 65001390
2-[1-(1,3-benzodioxol-5-ylmethoxymethyl)cyclopropyl]-N'-hydroxyethanimidamide
CID 77070732
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpiperidine
CID 46889878
[1-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexyl]methanol
CID 81411910
5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole
CID 65011161
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole?
The IUPAC name of 5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole (CID 65001893) is 5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole is BrCC1(COCc2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of 5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole?
The InChIKey is YGHPRFIWAAQDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c17-10-16(6-2-1-3-7-16)11-18-9-13-4-5-14-15(8-13)20-12-19-14/h4-5,8H,1-3,6-7,9-12H2.
What are the key properties of 5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole?
5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole has a molecular weight of 341.25 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(bromomethyl)cyclohexyl]methoxymethyl]-1,3-benzodioxole is sourced from PubChem (CID 65001893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).