1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene

C15H22BrClO2 — CID 114246943

IUPAC1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene
SMILESCCCCC(C)C(Cl)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C15H22BrClO2/c1-5-6-7-10(2)15(17)11-8-14(19-4)12(16)9-13(11)18-3/h8-10,15H,5-7H2,1-4H3
InChIKeyMEIOJMBQBLFFCR-UHFFFAOYSA-N
MW349.70 g/mol
LogP5.57
Rot. Bonds7

About 1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene

1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene (PubChem CID 114246943) has the molecular formula C15H22BrClO2 and a molecular weight of 349.70 g/mol. Its IUPAC name is 1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene
PubChem CID114246943
Molecular FormulaC15H22BrClO2
Molecular Weight349.70 g/mol
Exact Mass348.05
IUPAC Name1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene
SMILESCCCCC(C)C(Cl)c1cc(OC)c(Br)cc1OC
InChIInChI=1S/C15H22BrClO2/c1-5-6-7-10(2)15(17)11-8-14(19-4)12(16)9-13(11)18-3/h8-10,15H,5-7H2,1-4H3
InChIKeyMEIOJMBQBLFFCR-UHFFFAOYSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.70
LogP ≤ 55.57
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-4-(1-chlorohexyl)-2,5-dimethoxybenzene
CID 105057265
1-(4-bromo-2,5-dimethoxyphenyl)-2-ethylhexan-1-ol
CID 105057112
1-bromo-4-(1-chloro-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057278
1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine
CID 105056855
1-bromo-2-(1-bromohexyl)-4,5-dimethoxybenzene
CID 63440644
4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene
CID 104546269
1-bromo-4-[1-(4-bromo-2,5-dimethoxyphenyl)-2-methylpropyl]-2,5-dimethoxybenzene
CID 71326987
2-(1-chloro-2-methylpentyl)-4-fluoro-1-methoxybenzene
CID 63432919
1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-2-propylpentan-1-amine
CID 105056755
1-bromo-4-(1-bromo-2-ethylbutyl)-2,5-dimethoxybenzene
CID 105057365
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171265473

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene (CID 114246943) is 1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene is CCCCC(C)C(Cl)c1cc(OC)c(Br)cc1OC.
What is the InChIKey of 1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene?
The InChIKey is MEIOJMBQBLFFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClO2/c1-5-6-7-10(2)15(17)11-8-14(19-4)12(16)9-13(11)18-3/h8-10,15H,5-7H2,1-4H3.
What are the key properties of 1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene?
1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene has a molecular weight of 349.70 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-chloro-2-methylhexyl)-2,5-dimethoxybenzene is sourced from PubChem (CID 114246943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).