1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene

C17H18BrCl — CID 66040904

IUPAC1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
SMILESCc1cccc(CC(CBr)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C17H18BrCl/c1-13-4-2-5-14(8-13)9-16(12-18)10-15-6-3-7-17(19)11-15/h2-8,11,16H,9-10,12H2,1H3
InChIKeyLTWMJSWPHJERIZ-UHFFFAOYSA-N
MW337.69 g/mol
LogP5.44
Rot. Bonds5

About 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene

1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene (PubChem CID 66040904) has the molecular formula C17H18BrCl and a molecular weight of 337.69 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
PubChem CID66040904
Molecular FormulaC17H18BrCl
Molecular Weight337.69 g/mol
Exact Mass336.03
IUPAC Name1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
SMILESCc1cccc(CC(CBr)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C17H18BrCl/c1-13-4-2-5-14(8-13)9-16(12-18)10-15-6-3-7-17(19)11-15/h2-8,11,16H,9-10,12H2,1H3
InChIKeyLTWMJSWPHJERIZ-UHFFFAOYSA-N
XLogP5.44
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 ≤ 55.44
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-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66043726
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
CID 66042924
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
CID 66042525
1-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522
1-(3-chlorophenyl)-N-ethyl-3-(3-methylphenyl)propan-2-amine
CID 60819352
1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
CID 66040719
2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene
CID 66041103
3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine
CID 104813345
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2-methyltetrazole
CID 107058150
5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66042322

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene (CID 66040904) is 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene is Cc1cccc(CC(CBr)Cc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene?
The InChIKey is LTWMJSWPHJERIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl/c1-13-4-2-5-14(8-13)9-16(12-18)10-15-6-3-7-17(19)11-15/h2-8,11,16H,9-10,12H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene?
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene has a molecular weight of 337.69 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene is sourced from PubChem (CID 66040904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).