2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene

C17H18BrCl — CID 79434130

IUPAC2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(CCl)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrCl/c1-12-3-4-13(2)15(9-12)10-16(11-19)14-5-7-17(18)8-6-14/h3-9,16H,10-11H2,1-2H3
InChIKeyWICPJZLHCZPCHZ-UHFFFAOYSA-N
MW337.69 g/mol
LogP5.63
Rot. Bonds4

About 2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene

2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene (PubChem CID 79434130) has the molecular formula C17H18BrCl and a molecular weight of 337.69 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene
PubChem CID79434130
Molecular FormulaC17H18BrCl
Molecular Weight337.69 g/mol
Exact Mass336.03
IUPAC Name2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(CCl)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrCl/c1-12-3-4-13(2)15(9-12)10-16(11-19)14-5-7-17(18)8-6-14/h3-9,16H,10-11H2,1-2H3
InChIKeyWICPJZLHCZPCHZ-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.69
LogP ≤ 55.63
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

2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 55219227
2-(4-bromophenyl)-3-(2,5-dimethylphenyl)-N-ethylpropan-1-amine
CID 79433065
1-bromo-4-[1-(4-bromophenyl)-3-chloropropan-2-yl]benzene
CID 79435566
(1R)-1-(4-bromophenyl)-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 78921805
2-(3-bromophenyl)-3-(2,5-dimethylphenyl)propan-1-amine
CID 79442545
2-[2-(4-bromophenyl)-3-chloropropyl]-4-chloro-1-methoxybenzene
CID 79434460
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene
CID 66050801
1-bromo-4-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]benzene
CID 79434338
1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79416670
2-[2-bromo-2-(5-bromo-2-chlorophenyl)ethyl]-1,4-dimethylbenzene
CID 55222581
2-(2,5-dimethylphenyl)-1-(4-methylphenyl)ethanol
CID 61481687
[1-(4-bromophenyl)sulfanyl-3-(2,5-dimethylphenyl)propan-2-yl]hydrazine
CID 105235891

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene (CID 79434130) is 2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene is Cc1ccc(C)c(CC(CCl)c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene?
The InChIKey is WICPJZLHCZPCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl/c1-12-3-4-13(2)15(9-12)10-16(11-19)14-5-7-17(18)8-6-14/h3-9,16H,10-11H2,1-2H3.
What are the key properties of 2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene?
2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene has a molecular weight of 337.69 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene is sourced from PubChem (CID 79434130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).