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

C17H17BrCl2 — CID 63530266

IUPAC4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene
SMILESCc1ccccc1CCC(Br)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17BrCl2/c1-12-4-2-3-5-14(12)7-8-15(18)10-13-6-9-16(19)17(20)11-13/h2-6,9,11,15H,7-8,10H2,1H3
InChIKeyBSQQHAFZFPTJLA-UHFFFAOYSA-N
MW372.13 g/mol
LogP6.24
Rot. Bonds5

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

4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene (PubChem CID 63530266) has the molecular formula C17H17BrCl2 and a molecular weight of 372.13 g/mol. Its IUPAC name is 4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene.

Molecular Properties

Compound Name4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene
PubChem CID63530266
Molecular FormulaC17H17BrCl2
Molecular Weight372.13 g/mol
Exact Mass369.99
IUPAC Name4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene
SMILESCc1ccccc1CCC(Br)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17BrCl2/c1-12-4-2-3-5-14(12)7-8-15(18)10-13-6-9-16(19)17(20)11-13/h2-6,9,11,15H,7-8,10H2,1H3
InChIKeyBSQQHAFZFPTJLA-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'}

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Related Compounds

4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene
CID 63530265
1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene
CID 55222765
4-[2-bromo-4-(2-methylphenyl)butyl]-3-chloropyridine
CID 112656153
1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
CID 103042950
2-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(2-methylphenyl)propan-1-amine
CID 63521754
1-(4-chlorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
CID 62367103
N-[(3-chloro-4-methylphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 106816930
1-(3-chlorophenyl)-4-(2-methylphenyl)butan-2-ol
CID 63016247
1-(2-chlorophenyl)-4-(2-methylphenyl)butan-2-amine
CID 62367436
3-(3,4-dichlorophenyl)-2-(2-methylphenyl)propan-1-ol
CID 79421828
1-(3-bromophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
CID 63528467
4-[2-bromo-2-(4-methylphenyl)ethyl]-1,2-dichlorobenzene
CID 63437434

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene?
The IUPAC name of 4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene (CID 63530266) is 4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene.
What is the SMILES notation for 4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene?
The canonical SMILES for 4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene is Cc1ccccc1CCC(Br)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene?
The InChIKey is BSQQHAFZFPTJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2/c1-12-4-2-3-5-14(12)7-8-15(18)10-13-6-9-16(19)17(20)11-13/h2-6,9,11,15H,7-8,10H2,1H3.
What are the key properties of 4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene?
4-[2-bromo-4-(2-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-(2-methylphenyl)butyl]-1,2-dichlorobenzene is sourced from PubChem (CID 63530266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).