2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene

C13H18BrClO — CID 65011222

IUPAC2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene
SMILESCCCC(CBr)COc1cc(C)ccc1Cl
InChIInChI=1S/C13H18BrClO/c1-3-4-11(8-14)9-16-13-7-10(2)5-6-12(13)15/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyFNWLBPUJRPLXCY-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.84
Rot. Bonds6

About 2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene

2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene (PubChem CID 65011222) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene
PubChem CID65011222
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene
SMILESCCCC(CBr)COc1cc(C)ccc1Cl
InChIInChI=1S/C13H18BrClO/c1-3-4-11(8-14)9-16-13-7-10(2)5-6-12(13)15/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyFNWLBPUJRPLXCY-UHFFFAOYSA-N
XLogP4.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
CID 65012174
1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
CID 64995229
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene
CID 65011104
1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone
CID 65011343
1-[2-(bromomethyl)butoxy]-2-chlorobenzene
CID 64995502
2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012663
1-bromo-4-[2-(bromomethyl)pentoxy]benzene
CID 65010976
1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone
CID 65010866
2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide
CID 65013064
2-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)ethanol
CID 112813692
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
CID 65011888

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene?
The IUPAC name of 2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene (CID 65011222) is 2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene is CCCC(CBr)COc1cc(C)ccc1Cl.
What is the InChIKey of 2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene?
The InChIKey is FNWLBPUJRPLXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-3-4-11(8-14)9-16-13-7-10(2)5-6-12(13)15/h5-7,11H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene?
2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene has a molecular weight of 305.64 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene is sourced from PubChem (CID 65011222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).