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

C17H18Br2 — CID 63531591

IUPAC1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene
SMILESCc1ccc(CCC(Br)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18Br2/c1-13-5-7-14(8-6-13)9-10-17(19)12-15-3-2-4-16(18)11-15/h2-8,11,17H,9-10,12H2,1H3
InChIKeyLPEOKLUKKQTBKG-UHFFFAOYSA-N
MW382.14 g/mol
LogP5.70
Rot. Bonds5

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

1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene (PubChem CID 63531591) has the molecular formula C17H18Br2 and a molecular weight of 382.14 g/mol. Its IUPAC name is 1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene
PubChem CID63531591
Molecular FormulaC17H18Br2
Molecular Weight382.14 g/mol
Exact Mass379.98
IUPAC Name1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene
SMILESCc1ccc(CCC(Br)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18Br2/c1-13-5-7-14(8-6-13)9-10-17(19)12-15-3-2-4-16(18)11-15/h2-8,11,17H,9-10,12H2,1H3
InChIKeyLPEOKLUKKQTBKG-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.14
LogP ≤ 55.70
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
2-(3-bromophenyl)-1-(4-methylphenyl)ethanamine
CID 60820005
1-bromo-3-(2-chloro-4-phenylbutyl)benzene
CID 55222563
1-(3-bromophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
CID 63528467
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene
CID 63530904
1-bromo-3-(3-fluorobutyl)benzene
CID 84694256
1-(2-bromo-4-methoxybutyl)-3-methylbenzene
CID 63016524
1-[3,4-dimethyl-6-(3-methylphenyl)hexyl]-4-methylbenzene
CID 155693186
1-[2-(3-bromophenyl)-1-chloroethyl]-2,4-dimethylbenzene
CID 63430097
4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
CID 63544299
1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene
CID 63542238

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene?
The IUPAC name of 1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene (CID 63531591) is 1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene?
The canonical SMILES for 1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene is Cc1ccc(CCC(Br)Cc2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene?
The InChIKey is LPEOKLUKKQTBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2/c1-13-5-7-14(8-6-13)9-10-17(19)12-15-3-2-4-16(18)11-15/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of 1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene?
1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene has a molecular weight of 382.14 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-bromo-4-(4-methylphenyl)butyl]benzene is sourced from PubChem (CID 63531591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).