1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene

C15H21BrO — CID 104649053

IUPAC1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene
SMILESCOCCCCC1CCc2ccccc2C1Br
InChIInChI=1S/C15H21BrO/c1-17-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(13)16/h2-3,6,8,13,15H,4-5,7,9-11H2,1H3
InChIKeyGGVHOCOLSARSAK-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.50
Rot. Bonds5

About 1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene

1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 104649053) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID104649053
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene
SMILESCOCCCCC1CCc2ccccc2C1Br
InChIInChI=1S/C15H21BrO/c1-17-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(13)16/h2-3,6,8,13,15H,4-5,7,9-11H2,1H3
InChIKeyGGVHOCOLSARSAK-UHFFFAOYSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene (CID 104649053) is 1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene is COCCCCC1CCc2ccccc2C1Br.
What is the InChIKey of 1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is GGVHOCOLSARSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-17-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(13)16/h2-3,6,8,13,15H,4-5,7,9-11H2,1H3.
What are the key properties of 1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene?
1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 297.24 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-methoxybutyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 104649053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).