1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane

C17H25BrO — CID 65010002

IUPAC1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
SMILESCCc1ccc(OCC2(CBr)CCCCCC2)cc1
InChIInChI=1S/C17H25BrO/c1-2-15-7-9-16(10-8-15)19-14-17(13-18)11-5-3-4-6-12-17/h7-10H,2-6,11-14H2,1H3
InChIKeyWXPPMMABUGYXEI-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.36
Rot. Bonds5

About 1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane

1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane (PubChem CID 65010002) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
PubChem CID65010002
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
SMILESCCc1ccc(OCC2(CBr)CCCCCC2)cc1
InChIInChI=1S/C17H25BrO/c1-2-15-7-9-16(10-8-15)19-14-17(13-18)11-5-3-4-6-12-17/h7-10H,2-6,11-14H2,1H3
InChIKeyWXPPMMABUGYXEI-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.36
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

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Etrogol
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Polyethylene glycol mono(octylphenyl) ether
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Nonoxynol-1
CID 92035818
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CID 66867
1-Methoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 221573
4-Ethoxystyrene
CID 79570
trans-1-Butoxy-4-(4-propylcyclohexyl)benzene
CID 583799
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CID 595182

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane (CID 65010002) is 1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane is CCc1ccc(OCC2(CBr)CCCCCC2)cc1.
What is the InChIKey of 1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane?
The InChIKey is WXPPMMABUGYXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-2-15-7-9-16(10-8-15)19-14-17(13-18)11-5-3-4-6-12-17/h7-10H,2-6,11-14H2,1H3.
What are the key properties of 1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane?
1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane has a molecular weight of 325.29 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane is sourced from PubChem (CID 65010002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).