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

C18H20BrCl — CID 66050801

IUPAC2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(CCl)Cc2ccccc2Br)c1
InChIInChI=1S/C18H20BrCl/c1-13-7-8-14(2)17(9-13)11-15(12-20)10-16-5-3-4-6-18(16)19/h3-9,15H,10-12H2,1-2H3
InChIKeyHEQRLLZGJJYQLU-UHFFFAOYSA-N
MW351.72 g/mol
LogP5.71
Rot. Bonds5

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

2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene (PubChem CID 66050801) has the molecular formula C18H20BrCl and a molecular weight of 351.72 g/mol. Its IUPAC name is 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene
PubChem CID66050801
Molecular FormulaC18H20BrCl
Molecular Weight351.72 g/mol
Exact Mass350.04
IUPAC Name2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(CCl)Cc2ccccc2Br)c1
InChIInChI=1S/C18H20BrCl/c1-13-7-8-14(2)17(9-13)11-15(12-20)10-16-5-3-4-6-18(16)19/h3-9,15H,10-12H2,1-2H3
InChIKeyHEQRLLZGJJYQLU-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.72
LogP ≤ 55.71
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

1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049032
1-(2-bromophenyl)-3-(2,5-dimethylphenyl)-N-methylpropan-2-amine
CID 63420181
2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,4-dimethylbenzene
CID 66040940
2-[2-(2-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 55224263
5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole
CID 66051020
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene
CID 66048611
2-[(2-bromophenyl)methylsulfanyl]-1,4-dimethylbenzene
CID 60626405
2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene
CID 79434130
1-chloro-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049897
3-(2-bromophenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83952778
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
1-(2-bromo-5-methylphenyl)-2-(2-bromophenyl)-N-ethylethanamine
CID 115787106

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene (CID 66050801) is 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene is Cc1ccc(C)c(CC(CCl)Cc2ccccc2Br)c1.
What is the InChIKey of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene?
The InChIKey is HEQRLLZGJJYQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl/c1-13-7-8-14(2)17(9-13)11-15(12-20)10-16-5-3-4-6-18(16)19/h3-9,15H,10-12H2,1-2H3.
What are the key properties of 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene?
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene has a molecular weight of 351.72 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene is sourced from PubChem (CID 66050801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).