4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene

C17H17BrCl2 — CID 63530265

IUPAC4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene
SMILESCc1cccc(CCC(Br)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H17BrCl2/c1-12-3-2-4-13(9-12)5-7-15(18)10-14-6-8-16(19)17(20)11-14/h2-4,6,8-9,11,15H,5,7,10H2,1H3
InChIKeyBWKADWPQKIVXLI-UHFFFAOYSA-N
MW372.13 g/mol
LogP6.24
Rot. Bonds5

About 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene

4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene (PubChem CID 63530265) has the molecular formula C17H17BrCl2 and a molecular weight of 372.13 g/mol. Its IUPAC name is 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene
PubChem CID63530265
Molecular FormulaC17H17BrCl2
Molecular Weight372.13 g/mol
Exact Mass369.99
IUPAC Name4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene
SMILESCc1cccc(CCC(Br)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H17BrCl2/c1-12-3-2-4-13(9-12)5-7-15(18)10-14-6-8-16(19)17(20)11-14/h2-4,6,8-9,11,15H,5,7,10H2,1H3
InChIKeyBWKADWPQKIVXLI-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene 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

4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene
CID 63530266
2-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 63522087
1-(2-bromo-4-methoxybutyl)-3-methylbenzene
CID 63016524
1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene
CID 63531591
1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
CID 107892082
1,4-bis(3-methylphenyl)butan-2-amine
CID 62390102
(3,4-dichlorophenyl)methyl-tris(3-methylphenyl)phosphanium chloride
CID 19009660
1-(2-chlorophenyl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 63527888
4-[2-bromo-2-(4-methylphenyl)ethyl]-1,2-dichlorobenzene
CID 63437434
2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-1,4-dimethylbenzene
CID 63441847
1-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2,4-dimethylbenzene
CID 63438267
3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylphenyl)propan-1-amine
CID 79422312

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene?
The IUPAC name of 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene (CID 63530265) is 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene.
What is the SMILES notation for 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene?
The canonical SMILES for 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene is Cc1cccc(CCC(Br)Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene?
The InChIKey is BWKADWPQKIVXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2/c1-12-3-2-4-13(9-12)5-7-15(18)10-14-6-8-16(19)17(20)11-14/h2-4,6,8-9,11,15H,5,7,10H2,1H3.
What are the key properties of 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene?
4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene has a molecular weight of 372.13 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene is sourced from PubChem (CID 63530265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).