1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene

C13H18Br2 — CID 79455954

IUPAC1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene
SMILESCCC(CBr)(CBr)Cc1ccc(C)cc1
InChIInChI=1S/C13H18Br2/c1-3-13(9-14,10-15)8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
InChIKeyWGEIIWLYQZWBQF-UHFFFAOYSA-N
MW334.09 g/mol
LogP4.72
Rot. Bonds5

About 1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene

1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene (PubChem CID 79455954) has the molecular formula C13H18Br2 and a molecular weight of 334.09 g/mol. Its IUPAC name is 1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene
PubChem CID79455954
Molecular FormulaC13H18Br2
Molecular Weight334.09 g/mol
Exact Mass331.98
IUPAC Name1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene
SMILESCCC(CBr)(CBr)Cc1ccc(C)cc1
InChIInChI=1S/C13H18Br2/c1-3-13(9-14,10-15)8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
InChIKeyWGEIIWLYQZWBQF-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.09
LogP ≤ 54.72
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)-2-ethylhexyl]-4-methylbenzene
CID 66050456
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-methylbenzene
CID 79452764
1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene
CID 134888789
3-[(4-methylphenyl)methyl]pentan-3-ol
CID 60799364
ethane;1-methyl-4-(2,2,2-trifluoroethyl)benzene
CID 143144792
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
CID 79453279
1-(2-methoxy-2-methylpropyl)-4-methylbenzene
CID 158908797
1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene
CID 66049793
3,3-dimethylpentane;ethane;1,4-xylene
CID 142196202
2-methyl-2-[(4-methylphenyl)methyl]butanenitrile
CID 65376608
1-(2,2-difluoropropyl)-4-methylbenzene;ethane;methanol
CID 143347604
N,2-dimethyl-2-[(4-methylphenyl)methyl]butan-1-amine
CID 62723481

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene?
The IUPAC name of 1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene (CID 79455954) is 1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene.
What is the SMILES notation for 1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene?
The canonical SMILES for 1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene is CCC(CBr)(CBr)Cc1ccc(C)cc1.
What is the InChIKey of 1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene?
The InChIKey is WGEIIWLYQZWBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2/c1-3-13(9-14,10-15)8-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene?
1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene has a molecular weight of 334.09 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene is sourced from PubChem (CID 79455954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).