1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane

C13H25BrO2 — CID 103413859

IUPAC1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane
SMILESCOCCOCCCC1CCCCC(Br)C1
InChIInChI=1S/C13H25BrO2/c1-15-9-10-16-8-4-6-12-5-2-3-7-13(14)11-12/h12-13H,2-11H2,1H3
InChIKeyIRNBMCCMLOMVRQ-UHFFFAOYSA-N
MW293.25 g/mol
LogP3.77
Rot. Bonds7

About 1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane

1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane (PubChem CID 103413859) has the molecular formula C13H25BrO2 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane.

Molecular Properties

Compound Name1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane
PubChem CID103413859
Molecular FormulaC13H25BrO2
Molecular Weight293.25 g/mol
Exact Mass292.10
IUPAC Name1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane
SMILESCOCCOCCCC1CCCCC(Br)C1
InChIInChI=1S/C13H25BrO2/c1-15-9-10-16-8-4-6-12-5-2-3-7-13(14)11-12/h12-13H,2-11H2,1H3
InChIKeyIRNBMCCMLOMVRQ-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(3-ethoxypropyl)cycloheptane
CID 65177683
3-[3-(2-methoxyethoxy)propyl]-N-methylcyclohexan-1-amine
CID 103413672
1-bromo-3-hexylcycloheptane
CID 64508523
3-[3-(2-methoxyethoxy)propyl]piperidine
CID 103413398
1-bromo-2-[3-(2-methoxyethoxy)propyl]-4-propylcyclohexane
CID 103411900
1-bromo-3-(3-methoxy-3-methylbutyl)cycloheptane
CID 103037607
2-[3-(2-methoxyethoxy)propyl]cyclohexan-1-amine
CID 103410699
2-methoxyethoxymethylcyclooctane
CID 3020404
1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one
CID 102927333
1-(3-cyclopentylpropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111404127
2-[3-(2-methoxyethoxy)propyl]-4-propylcyclohexan-1-amine
CID 103410732
1-(2-methoxyethoxy)-4-[4-(2-methoxyethoxy)butoxy]butane
CID 58114561

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane?
The IUPAC name of 1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane (CID 103413859) is 1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane.
What is the SMILES notation for 1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane?
The canonical SMILES for 1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane is COCCOCCCC1CCCCC(Br)C1.
What is the InChIKey of 1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane?
The InChIKey is IRNBMCCMLOMVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO2/c1-15-9-10-16-8-4-6-12-5-2-3-7-13(14)11-12/h12-13H,2-11H2,1H3.
What are the key properties of 1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane?
1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane has a molecular weight of 293.25 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(2-methoxyethoxy)propyl]cycloheptane is sourced from PubChem (CID 103413859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).