1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene

C17H18BrClO — CID 66048802

IUPAC1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene
SMILESClCC(CCOc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C17H18BrClO/c18-16-6-4-5-14(12-16)11-15(13-19)9-10-20-17-7-2-1-3-8-17/h1-8,12,15H,9-11,13H2
InChIKeyVWBWPONKUFSDQD-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.32
Rot. Bonds7

About 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene

1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene (PubChem CID 66048802) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene
PubChem CID66048802
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene
SMILESClCC(CCOc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C17H18BrClO/c18-16-6-4-5-14(12-16)11-15(13-19)9-10-20-17-7-2-1-3-8-17/h1-8,12,15H,9-11,13H2
InChIKeyVWBWPONKUFSDQD-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene 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-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
1-bromo-2-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66049907
1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine
CID 60798298
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
CID 66034582
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
CID 66050769
1-bromo-3-[2-[3-(chloromethyl)phenoxy]ethoxy]benzene
CID 55224568
4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
CID 103042042
2-(3-bromophenyl)-4-phenoxybutan-1-amine
CID 79442992
1-(3-chlorophenyl)-4-phenoxybutan-2-ol
CID 60798521
4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile
CID 63215237

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene?
The IUPAC name of 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene (CID 66048802) is 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene?
The canonical SMILES for 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene is ClCC(CCOc1ccccc1)Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene?
The InChIKey is VWBWPONKUFSDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c18-16-6-4-5-14(12-16)11-15(13-19)9-10-20-17-7-2-1-3-8-17/h1-8,12,15H,9-11,13H2.
What are the key properties of 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene?
1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene has a molecular weight of 353.69 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene is sourced from PubChem (CID 66048802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).