1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene

C17H18BrCl — CID 66049032

IUPAC1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
SMILESCc1ccccc1CC(CCl)Cc1ccccc1Br
InChIInChI=1S/C17H18BrCl/c1-13-6-2-3-7-15(13)10-14(12-19)11-16-8-4-5-9-17(16)18/h2-9,14H,10-12H2,1H3
InChIKeyNZQGNHIBEICAPF-UHFFFAOYSA-N
MW337.69 g/mol
LogP5.40
Rot. Bonds5

About 1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene

1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene (PubChem CID 66049032) has the molecular formula C17H18BrCl and a molecular weight of 337.69 g/mol. Its IUPAC name is 1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
PubChem CID66049032
Molecular FormulaC17H18BrCl
Molecular Weight337.69 g/mol
Exact Mass336.03
IUPAC Name1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
SMILESCc1ccccc1CC(CCl)Cc1ccccc1Br
InChIInChI=1S/C17H18BrCl/c1-13-6-2-3-7-15(13)10-14(12-19)11-16-8-4-5-9-17(16)18/h2-9,14H,10-12H2,1H3
InChIKeyNZQGNHIBEICAPF-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.69
LogP ≤ 55.40
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-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-dimethylbenzene
CID 66050801
1-chloro-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049897
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,4-difluorobenzene
CID 66048611
4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 66048595
5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole
CID 66051020
3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]thiophene
CID 66049250
1-chloro-3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66048137
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane
CID 66049471
1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene
CID 103018331
5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1-ethyl-1,2,4-triazole
CID 66049041
1-bromo-2-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66049907

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene?
The IUPAC name of 1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene (CID 66049032) is 1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene?
The canonical SMILES for 1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene is Cc1ccccc1CC(CCl)Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene?
The InChIKey is NZQGNHIBEICAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl/c1-13-6-2-3-7-15(13)10-14(12-19)11-16-8-4-5-9-17(16)18/h2-9,14H,10-12H2,1H3.
What are the key properties of 1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene?
1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene has a molecular weight of 337.69 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene is sourced from PubChem (CID 66049032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).