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

C15H22Br2O — CID 63832446

IUPAC4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene
SMILESCOc1ccc(Br)cc1C(Br)CC(C)C(C)(C)C
InChIInChI=1S/C15H22Br2O/c1-10(15(2,3)4)8-13(17)12-9-11(16)6-7-14(12)18-5/h6-7,9-10,13H,8H2,1-5H3
InChIKeyHQXKBYWLTVTXJM-UHFFFAOYSA-N
MW378.15 g/mol
LogP5.97
Rot. Bonds4

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

4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene (PubChem CID 63832446) has the molecular formula C15H22Br2O and a molecular weight of 378.15 g/mol. Its IUPAC name is 4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene
PubChem CID63832446
Molecular FormulaC15H22Br2O
Molecular Weight378.15 g/mol
Exact Mass376.00
IUPAC Name4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene
SMILESCOc1ccc(Br)cc1C(Br)CC(C)C(C)(C)C
InChIInChI=1S/C15H22Br2O/c1-10(15(2,3)4)8-13(17)12-9-11(16)6-7-14(12)18-5/h6-7,9-10,13H,8H2,1-5H3
InChIKeyHQXKBYWLTVTXJM-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.15
LogP ≤ 55.97
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

1-(5-bromo-2-methoxyphenyl)-3,4,4-trimethylpentan-1-ol
CID 63832427
4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
CID 63435538
1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene
CID 63832973
1-bromo-5-(1-bromo-3,4,4-trimethylpentyl)-4-methoxy-2-methylbenzene
CID 65434345
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171201596
1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene
CID 55261294
4-bromo-2-(1-bromo-3-cyclopentylpropyl)-1-methoxybenzene
CID 63435537
1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-ol
CID 61101002
3-(5-bromo-2-methoxyphenyl)butane-1-thiol
CID 83933737
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
2-(5-bromo-2-methoxyphenyl)-N-methylpropan-1-amine
CID 82089445

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene?
The IUPAC name of 4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene (CID 63832446) is 4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene is COc1ccc(Br)cc1C(Br)CC(C)C(C)(C)C.
What is the InChIKey of 4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene?
The InChIKey is HQXKBYWLTVTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O/c1-10(15(2,3)4)8-13(17)12-9-11(16)6-7-14(12)18-5/h6-7,9-10,13H,8H2,1-5H3.
What are the key properties of 4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene?
4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene has a molecular weight of 378.15 g/mol, XLogP of 5.97, 4 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-3,4,4-trimethylpentyl)-1-methoxybenzene is sourced from PubChem (CID 63832446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).