5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene

C15H22Br2O — CID 114200337

IUPAC5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene
SMILESCc1cc(Br)cc(CBr)c1OCC(C)CC(C)C
InChIInChI=1S/C15H22Br2O/c1-10(2)5-11(3)9-18-15-12(4)6-14(17)7-13(15)8-16/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyUPQKGCRXDDFUNI-UHFFFAOYSA-N
MW378.15 g/mol
LogP5.71
Rot. Bonds6

About 5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene

5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene (PubChem CID 114200337) has the molecular formula C15H22Br2O and a molecular weight of 378.15 g/mol. Its IUPAC name is 5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene
PubChem CID114200337
Molecular FormulaC15H22Br2O
Molecular Weight378.15 g/mol
Exact Mass376.00
IUPAC Name5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene
SMILESCc1cc(Br)cc(CBr)c1OCC(C)CC(C)C
InChIInChI=1S/C15H22Br2O/c1-10(2)5-11(3)9-18-15-12(4)6-14(17)7-13(15)8-16/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyUPQKGCRXDDFUNI-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.15
LogP ≤ 55.71
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-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
CID 112621327
1-(bromomethyl)-3,5-dichloro-2-(2,4-dimethylpentoxy)benzene
CID 114200333
1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine
CID 112621761
4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid
CID 114200240
5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311
5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene
CID 107896183
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 112620396
5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 116616493
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 115961499
5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene
CID 112621396
5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 112621362
5-bromo-1-(bromomethyl)-2-[(2,3-dichlorophenyl)methoxy]-3-methylbenzene
CID 107306942

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene?
The IUPAC name of 5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene (CID 114200337) is 5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene.
What is the SMILES notation for 5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene?
The canonical SMILES for 5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene is Cc1cc(Br)cc(CBr)c1OCC(C)CC(C)C.
What is the InChIKey of 5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene?
The InChIKey is UPQKGCRXDDFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O/c1-10(2)5-11(3)9-18-15-12(4)6-14(17)7-13(15)8-16/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene?
5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene has a molecular weight of 378.15 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene is sourced from PubChem (CID 114200337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).