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

C17H17BrCl2 — CID 66042274

IUPAC2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene
SMILESCc1ccc(CC(CBr)Cc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H17BrCl2/c1-12-2-4-13(5-3-12)8-14(11-18)9-15-10-16(19)6-7-17(15)20/h2-7,10,14H,8-9,11H2,1H3
InChIKeyKNDBMCOBLGFBGG-UHFFFAOYSA-N
MW372.13 g/mol
LogP6.10
Rot. Bonds5

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

2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene (PubChem CID 66042274) 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]-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene
PubChem CID66042274
Molecular FormulaC17H17BrCl2
Molecular Weight372.13 g/mol
Exact Mass369.99
IUPAC Name2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene
SMILESCc1ccc(CC(CBr)Cc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H17BrCl2/c1-12-2-4-13(5-3-12)8-14(11-18)9-15-10-16(19)6-7-17(15)20/h2-7,10,14H,8-9,11H2,1H3
InChIKeyKNDBMCOBLGFBGG-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

1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-2-chloro-4-methylbenzene
CID 106870696
2-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1-chloro-4-fluorobenzene
CID 102621383
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene
CID 66040669
2-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-ol
CID 103051196
2-(2,5-dichlorophenyl)-1-(4-methylphenyl)ethanol
CID 65316953
2-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)propan-1-ol
CID 66059249
2-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methylpropan-1-amine
CID 65318235
4-[2-(bromomethyl)-3-(2-chlorophenyl)propyl]-2-chloro-1-fluorobenzene
CID 103042082
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 66041082
4-[3-bromo-2-(bromomethyl)propyl]-1-chloro-2-methylbenzene
CID 165483203
3-(2,5-dichlorophenyl)-2-(4-methylphenyl)propan-1-ol
CID 79437313

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene?
The IUPAC name of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene (CID 66042274) is 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene is Cc1ccc(CC(CBr)Cc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene?
The InChIKey is KNDBMCOBLGFBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2/c1-12-2-4-13(5-3-12)8-14(11-18)9-15-10-16(19)6-7-17(15)20/h2-7,10,14H,8-9,11H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-dichlorobenzene?
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,4-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]-1,4-dichlorobenzene is sourced from PubChem (CID 66042274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).