1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone

C16H17BrO2 — CID 64995823

IUPAC1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2ccccc2c1OCC(C)CBr
InChIInChI=1S/C16H17BrO2/c1-11(9-17)10-19-16-14(12(2)18)8-7-13-5-3-4-6-15(13)16/h3-8,11H,9-10H2,1-2H3
InChIKeyXYHDETCXYBIDDJ-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.45
Rot. Bonds5

About 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone

1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone (PubChem CID 64995823) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone
PubChem CID64995823
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2ccccc2c1OCC(C)CBr
InChIInChI=1S/C16H17BrO2/c1-11(9-17)10-19-16-14(12(2)18)8-7-13-5-3-4-6-15(13)16/h3-8,11H,9-10H2,1-2H3
InChIKeyXYHDETCXYBIDDJ-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-methylpropoxy)naphthalen-2-yl]ethanone
CID 43388547
1-[1-(2-methylpentoxy)naphthalen-2-yl]ethanone
CID 63530568
1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone
CID 43475231
1-(1-but-2-ynoxynaphthalen-2-yl)ethanone
CID 62312338
1-[1-(1-phenylethoxy)naphthalen-2-yl]ethanone
CID 143253129
1-[1-(2-chloroprop-2-enoxy)naphthalen-2-yl]ethanone
CID 43388554
1-[1-[(E)-but-2-enoxy]naphthalen-2-yl]ethanone
CID 43474269
1-(1-hexoxynaphthalen-2-yl)ethanone
CID 43474263
2-(2-acetylnaphthalen-1-yl)oxypropanenitrile
CID 54941657
1-[1-(pyridin-4-ylmethoxy)naphthalen-2-yl]ethanone
CID 43474275
1-(1-difluoroboranyloxynaphthalen-2-yl)ethanone
CID 613064
1-[1-[(1-methylpyrazol-3-yl)methoxy]naphthalen-2-yl]ethanone
CID 82866723

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone?
The IUPAC name of 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone (CID 64995823) is 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone is CC(=O)c1ccc2ccccc2c1OCC(C)CBr.
What is the InChIKey of 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone?
The InChIKey is XYHDETCXYBIDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-11(9-17)10-19-16-14(12(2)18)8-7-13-5-3-4-6-15(13)16/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone?
1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone has a molecular weight of 321.21 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone is sourced from PubChem (CID 64995823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).