1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene

C14H21BrO2 — CID 79298002

IUPAC1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene
SMILESCOc1ccc(C(C)C(Br)C(C)C)c(OC)c1
InChIInChI=1S/C14H21BrO2/c1-9(2)14(15)10(3)12-7-6-11(16-4)8-13(12)17-5/h6-10,14H,1-5H3
InChIKeyCQGQRJTVYGPEND-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.23
Rot. Bonds5

About 1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene

1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene (PubChem CID 79298002) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene
PubChem CID79298002
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene
SMILESCOc1ccc(C(C)C(Br)C(C)C)c(OC)c1
InChIInChI=1S/C14H21BrO2/c1-9(2)14(15)10(3)12-7-6-11(16-4)8-13(12)17-5/h6-10,14H,1-5H3
InChIKeyCQGQRJTVYGPEND-UHFFFAOYSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.23
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

2-(2,4-dimethoxyphenyl)-N,4-dimethylpentan-3-amine
CID 79298936
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
1-(2,4-dimethoxyphenyl)ethanethiol
CID 43124104
(1S)-1-(2,4-dimethoxyphenyl)-N-methylethanamine
CID 15255377
1-(2,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82720480
3-(2,4-dimethoxyphenyl)-N-propylbutan-2-amine
CID 66438971
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
1-(2,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61088835
[1-(2,4-dimethoxyphenyl)-2,3-dimethylbutyl]hydrazine
CID 105304556
1-[bromo-(2,4-dimethoxyphenyl)methyl]-3,5-dimethylbenzene
CID 63441977
(1S,2R)-1-amino-1-(2,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 96592127

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene?
The IUPAC name of 1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene (CID 79298002) is 1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene.
What is the SMILES notation for 1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene?
The canonical SMILES for 1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene is COc1ccc(C(C)C(Br)C(C)C)c(OC)c1.
What is the InChIKey of 1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene?
The InChIKey is CQGQRJTVYGPEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-9(2)14(15)10(3)12-7-6-11(16-4)8-13(12)17-5/h6-10,14H,1-5H3.
What are the key properties of 1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene?
1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene has a molecular weight of 301.22 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpentan-2-yl)-2,4-dimethoxybenzene is sourced from PubChem (CID 79298002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).