4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene

C13H18Br2O — CID 63435538

IUPAC4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
SMILESCOc1ccc(Br)cc1C(Br)CC(C)(C)C
InChIInChI=1S/C13H18Br2O/c1-13(2,3)8-11(15)10-7-9(14)5-6-12(10)16-4/h5-7,11H,8H2,1-4H3
InChIKeyKKOHHSCRMNBFAL-UHFFFAOYSA-N
MW350.09 g/mol
LogP5.33
Rot. Bonds3

About 4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene

4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene (PubChem CID 63435538) has the molecular formula C13H18Br2O and a molecular weight of 350.09 g/mol. Its IUPAC name is 4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
PubChem CID63435538
Molecular FormulaC13H18Br2O
Molecular Weight350.09 g/mol
Exact Mass347.97
IUPAC Name4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
SMILESCOc1ccc(Br)cc1C(Br)CC(C)(C)C
InChIInChI=1S/C13H18Br2O/c1-13(2,3)8-11(15)10-7-9(14)5-6-12(10)16-4/h5-7,11H,8H2,1-4H3
InChIKeyKKOHHSCRMNBFAL-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.09
LogP ≤ 55.33
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

4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene
CID 63832446
1-(5-bromo-2-methoxyphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43493922
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
CID 61096002
4-bromo-2-(1-bromo-3-cyclopentylpropyl)-1-methoxybenzene
CID 63435537
1-(5-bromo-2-methoxyphenyl)-3,4,4-trimethylpentan-1-ol
CID 63832427
1-(5-bromo-2-methoxyphenyl)-4,4-dimethylpentan-2-amine
CID 63892579
1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine
CID 116962060
1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene
CID 63447865
1-(5-bromo-2-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116949009
(5-bromo-2-methoxyphenyl)-methoxymethanamine
CID 116947257
4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene
CID 50999142

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene?
The IUPAC name of 4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene (CID 63435538) is 4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene is COc1ccc(Br)cc1C(Br)CC(C)(C)C.
What is the InChIKey of 4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene?
The InChIKey is KKOHHSCRMNBFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O/c1-13(2,3)8-11(15)10-7-9(14)5-6-12(10)16-4/h5-7,11H,8H2,1-4H3.
What are the key properties of 4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene?
4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene has a molecular weight of 350.09 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene is sourced from PubChem (CID 63435538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).