[2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane

C17H25BrO — CID 114458981

IUPAC[2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane
SMILESCOc1cccc(CC(Br)CC2CCCCCC2)c1
InChIInChI=1S/C17H25BrO/c1-19-17-10-6-9-15(13-17)12-16(18)11-14-7-4-2-3-5-8-14/h6,9-10,13-14,16H,2-5,7-8,11-12H2,1H3
InChIKeyVVSBUCAFDWGTFX-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.36
Rot. Bonds5

About [2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane

[2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane (PubChem CID 114458981) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is [2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane.

Molecular Properties

Compound Name[2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane
PubChem CID114458981
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name[2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane
SMILESCOc1cccc(CC(Br)CC2CCCCCC2)c1
InChIInChI=1S/C17H25BrO/c1-19-17-10-6-9-15(13-17)12-16(18)11-14-7-4-2-3-5-8-14/h6,9-10,13-14,16H,2-5,7-8,11-12H2,1H3
InChIKeyVVSBUCAFDWGTFX-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

1-(2-bromo-3-cyclohexylpropyl)-4-methoxybenzene
CID 63544491
1-cyclohexyl-N-ethyl-3-(3-methoxyphenyl)propan-2-amine
CID 61064502
1-cyclopentyl-N-ethyl-3-(3-methoxyphenyl)propan-2-amine
CID 61063977
1-(2-bromo-3-cyclopentylpropyl)-3-chlorobenzene
CID 63530757
1-cyclohexyl-2-(3-methoxyphenyl)-N-methylethanamine
CID 61066272
1-(2-chloro-4-cyclopentylbutyl)-3-methoxybenzene
CID 63543691
1-cyclobutyl-2-(3-methoxyphenyl)ethanol
CID 63017891
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
2-bromo-1-(1-bromo-2-cyclohexylethyl)-4-methoxybenzene
CID 63443650
[1-(7-bicyclo[4.1.0]heptanyl)-2-(3-methoxyphenyl)ethyl]hydrazine
CID 105295382
(1S)-1-cycloheptyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 81390552
(1R)-1-cycloheptyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 81392096

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane?
The IUPAC name of [2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane (CID 114458981) is [2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane.
What is the SMILES notation for [2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane?
The canonical SMILES for [2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane is COc1cccc(CC(Br)CC2CCCCCC2)c1.
What is the InChIKey of [2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane?
The InChIKey is VVSBUCAFDWGTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-19-17-10-6-9-15(13-17)12-16(18)11-14-7-4-2-3-5-8-14/h6,9-10,13-14,16H,2-5,7-8,11-12H2,1H3.
What are the key properties of [2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane?
[2-bromo-3-(3-methoxyphenyl)propyl]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 [2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane is sourced from PubChem (CID 114458981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).