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

C16H23BrO2 — CID 113438552

IUPAC1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane
SMILESCOCCOc1ccccc1C1CCCCC(Br)C1
InChIInChI=1S/C16H23BrO2/c1-18-10-11-19-16-9-5-4-8-15(16)13-6-2-3-7-14(17)12-13/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3
InChIKeyNPVUJTCUMYQQHK-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.52
Rot. Bonds5

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

1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane (PubChem CID 113438552) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane.

Molecular Properties

Compound Name1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane
PubChem CID113438552
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane
SMILESCOCCOc1ccccc1C1CCCCC(Br)C1
InChIInChI=1S/C16H23BrO2/c1-18-10-11-19-16-9-5-4-8-15(16)13-6-2-3-7-14(17)12-13/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3
InChIKeyNPVUJTCUMYQQHK-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
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-(2-propoxyphenyl)cycloheptane
CID 104662860
4-[2-(2-methoxyethoxy)phenyl]piperidine;hydrochloride
CID 163359265
2-[2-(2-methoxyethoxy)phenyl]cyclohexan-1-ol
CID 104662423
1-(3-bromo-2-methylcyclopentyl)-2-(2-methoxyethoxy)benzene
CID 104662885
2-[2-(2-methoxyethoxy)phenyl]piperidine
CID 104662497
2-[2-(2-methoxyethoxy)phenyl]-N-methylcycloheptan-1-amine
CID 104662480
1-(4-bromobutoxy)-2-cyclohexylbenzene
CID 12660402
1-(3-bromocyclohexyl)-2-fluoro-3-methoxybenzene
CID 82812443
2-(2-cyclohexylphenoxy)ethanamine
CID 115031579
N-methyl-3-(2-propoxyphenyl)cyclohexan-1-amine
CID 113438529
1-chloro-3-(2-methoxyphenyl)cycloheptane
CID 64507062
3-(2-ethoxyphenyl)cycloheptan-1-amine
CID 64505330

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane?
The IUPAC name of 1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane (CID 113438552) is 1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane.
What is the SMILES notation for 1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane?
The canonical SMILES for 1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane is COCCOc1ccccc1C1CCCCC(Br)C1.
What is the InChIKey of 1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane?
The InChIKey is NPVUJTCUMYQQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-18-10-11-19-16-9-5-4-8-15(16)13-6-2-3-7-14(17)12-13/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3.
What are the key properties of 1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane?
1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane has a molecular weight of 327.26 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(2-methoxyethoxy)phenyl]cycloheptane is sourced from PubChem (CID 113438552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).