1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane

C16H23BrO2 — CID 65009956

IUPAC1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane
SMILESCOc1cccc(OCC2(CBr)CCCCCC2)c1
InChIInChI=1S/C16H23BrO2/c1-18-14-7-6-8-15(11-14)19-13-16(12-17)9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12-13H2,1H3
InChIKeyGSHHINKVCIYWOA-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.81
Rot. Bonds5

About 1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane

1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane (PubChem CID 65009956) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane
PubChem CID65009956
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane
SMILESCOc1cccc(OCC2(CBr)CCCCCC2)c1
InChIInChI=1S/C16H23BrO2/c1-18-14-7-6-8-15(11-14)19-13-16(12-17)9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12-13H2,1H3
InChIKeyGSHHINKVCIYWOA-UHFFFAOYSA-N
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.81
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

1-[[1-(bromomethyl)cyclopentyl]methoxy]-3,5-dimethoxybenzene
CID 65001653
1-[(3-methoxyphenoxy)methyl]cyclohexan-1-ol
CID 65213494
1-[[1-(bromomethyl)cyclopentyl]methoxy]-3-ethylbenzene
CID 65001286
1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene
CID 65002554
1-bromo-3-[[1-(bromomethyl)cyclobutyl]methoxy]benzene
CID 65007470
1-[[1-(bromomethyl)cyclobutyl]methoxy]-3-chlorobenzene
CID 65007522
1-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methylsulfonylbenzene
CID 65008108
4-[[1-(bromomethyl)cyclohexyl]methoxy]-1,2-dichlorobenzene
CID 65001796
1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
CID 65010002
1-[[1-(bromomethyl)cyclopropyl]methoxy]-3-iodobenzene
CID 65008691
1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene
CID 65002392
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylbenzene
CID 65001597

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane (CID 65009956) is 1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane is COc1cccc(OCC2(CBr)CCCCCC2)c1.
What is the InChIKey of 1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane?
The InChIKey is GSHHINKVCIYWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-18-14-7-6-8-15(11-14)19-13-16(12-17)9-4-2-3-5-10-16/h6-8,11H,2-5,9-10,12-13H2,1H3.
What are the key properties of 1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane?
1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane has a molecular weight of 327.26 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane is sourced from PubChem (CID 65009956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).