1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene

C16H24Br2O2 — CID 63832973

IUPAC1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(C(Br)CC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C16H24Br2O2/c1-10(16(2,3)4)7-12(17)11-8-14(19-5)15(20-6)9-13(11)18/h8-10,12H,7H2,1-6H3
InChIKeyNQSHNGUGXXHMBV-UHFFFAOYSA-N
MW408.17 g/mol
LogP5.97
Rot. Bonds5

About 1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene

1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene (PubChem CID 63832973) has the molecular formula C16H24Br2O2 and a molecular weight of 408.17 g/mol. Its IUPAC name is 1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene
PubChem CID63832973
Molecular FormulaC16H24Br2O2
Molecular Weight408.17 g/mol
Exact Mass406.01
IUPAC Name1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(C(Br)CC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C16H24Br2O2/c1-10(16(2,3)4)7-12(17)11-8-14(19-5)15(20-6)9-13(11)18/h8-10,12H,7H2,1-6H3
InChIKeyNQSHNGUGXXHMBV-UHFFFAOYSA-N
XLogP5.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.17
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene
CID 63440778
1-bromo-5-(1-bromo-3,4,4-trimethylpentyl)-4-methoxy-2-methylbenzene
CID 65434345
4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene
CID 63832446
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
5-bromo-6-(1-bromo-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 63833514
1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol
CID 55134769
(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171239119
1-(1-bromo-3,4,4-trimethylpentyl)-2-chloro-4-methoxybenzene
CID 55261294
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
1-bromo-2-(1-bromohexyl)-4,5-dimethoxybenzene
CID 63440644
1-(5-bromo-2-methoxy-4-methylphenyl)-3,4,4-trimethylpentan-1-amine
CID 65439926
1-bromo-5-(1-chloro-3,4,4-trimethylpentyl)-2-fluoro-4-methoxybenzene
CID 103396310

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene?
The IUPAC name of 1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene (CID 63832973) is 1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene is COc1cc(Br)c(C(Br)CC(C)C(C)(C)C)cc1OC.
What is the InChIKey of 1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene?
The InChIKey is NQSHNGUGXXHMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O2/c1-10(16(2,3)4)7-12(17)11-8-14(19-5)15(20-6)9-13(11)18/h8-10,12H,7H2,1-6H3.
What are the key properties of 1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene?
1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene has a molecular weight of 408.17 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-4,5-dimethoxybenzene is sourced from PubChem (CID 63832973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).