2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene

C17H17BrCl2 — CID 66040669

IUPAC2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene
SMILESCc1ccc(CC(CBr)Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H17BrCl2/c1-12-5-7-13(8-6-12)9-14(11-18)10-15-16(19)3-2-4-17(15)20/h2-8,14H,9-11H2,1H3
InChIKeyMMAHWSDXHPJXAE-UHFFFAOYSA-N
MW372.13 g/mol
LogP6.10
Rot. Bonds5

About 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene

2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene (PubChem CID 66040669) has the molecular formula C17H17BrCl2 and a molecular weight of 372.13 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene
PubChem CID66040669
Molecular FormulaC17H17BrCl2
Molecular Weight372.13 g/mol
Exact Mass369.99
IUPAC Name2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene
SMILESCc1ccc(CC(CBr)Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H17BrCl2/c1-12-5-7-13(8-6-12)9-14(11-18)10-15-16(19)3-2-4-17(15)20/h2-8,14H,9-11H2,1H3
InChIKeyMMAHWSDXHPJXAE-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 56.10
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-(bromomethyl)-3-(2-chlorophenyl)propyl]-1,3-dichlorobenzene
CID 66042144
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene
CID 66042274
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene
CID 106870696
1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene
CID 106273817
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
2-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine
CID 102858628
4-[3-bromo-2-(bromomethyl)propyl]-1-chloro-2-methylbenzene
CID 165483203
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 66041082
3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene
CID 66042276
2-(bromomethyl)-1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 113277003

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene?
The IUPAC name of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene (CID 66040669) is 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene is Cc1ccc(CC(CBr)Cc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene?
The InChIKey is MMAHWSDXHPJXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2/c1-12-5-7-13(8-6-12)9-14(11-18)10-15-16(19)3-2-4-17(15)20/h2-8,14H,9-11H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene?
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene has a molecular weight of 372.13 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene is sourced from PubChem (CID 66040669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).