1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane

C18H25BrO — CID 77052674

IUPAC1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane
SMILESCC=Cc1ccccc1OCC1(CBr)CCCCCC1
InChIInChI=1S/C18H25BrO/c1-2-9-16-10-5-6-11-17(16)20-15-18(14-19)12-7-3-4-8-13-18/h2,5-6,9-11H,3-4,7-8,12-15H2,1H3
InChIKeyITGTVBGXTFODJB-UHFFFAOYSA-N
MW337.30 g/mol
LogP5.83
Rot. Bonds5

About 1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane

1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane (PubChem CID 77052674) has the molecular formula C18H25BrO and a molecular weight of 337.30 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane
PubChem CID77052674
Molecular FormulaC18H25BrO
Molecular Weight337.30 g/mol
Exact Mass336.11
IUPAC Name1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane
SMILESCC=Cc1ccccc1OCC1(CBr)CCCCCC1
InChIInChI=1S/C18H25BrO/c1-2-9-16-10-5-6-11-17(16)20-15-18(14-19)12-7-3-4-8-13-18/h2,5-6,9-11H,3-4,7-8,12-15H2,1H3
InChIKeyITGTVBGXTFODJB-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.30
LogP ≤ 55.83
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-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene
CID 65002254
1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane
CID 65010543
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657637
2-[[1-(bromomethyl)cycloheptyl]methoxy]benzamide
CID 65009957
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-ethoxybenzene
CID 65008523
ethane;1-prop-1-enyl-2-propoxybenzene
CID 91525443
1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]naphthalene
CID 65001798
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2,4-difluorobenzene
CID 65002199
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-fluoro-3-methylbenzene
CID 107657626
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65008684
1-(4-chlorobutoxy)-2-prop-1-enylbenzene
CID 76919134
1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
CID 65010017

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane (CID 77052674) is 1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane is CC=Cc1ccccc1OCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane?
The InChIKey is ITGTVBGXTFODJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO/c1-2-9-16-10-5-6-11-17(16)20-15-18(14-19)12-7-3-4-8-13-18/h2,5-6,9-11H,3-4,7-8,12-15H2,1H3.
What are the key properties of 1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane?
1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane has a molecular weight of 337.30 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[(2-prop-1-enylphenoxy)methyl]cycloheptane is sourced from PubChem (CID 77052674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).