1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene

C14H21BrO3 — CID 79837541

IUPAC1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(C)(C)CCBr)c(OC)c1OC
InChIInChI=1S/C14H21BrO3/c1-14(2,8-9-15)10-6-7-11(16-3)13(18-5)12(10)17-4/h6-7H,8-9H2,1-5H3
InChIKeyQVCHFYLFOTUBTQ-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.78
Rot. Bonds6

About 1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene

1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene (PubChem CID 79837541) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene
PubChem CID79837541
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(C)(C)CCBr)c(OC)c1OC
InChIInChI=1S/C14H21BrO3/c1-14(2,8-9-15)10-6-7-11(16-3)13(18-5)12(10)17-4/h6-7H,8-9H2,1-5H3
InChIKeyQVCHFYLFOTUBTQ-UHFFFAOYSA-N
XLogP3.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 79837719
3-(4-methoxynaphthalen-1-yl)-3-methylbutan-1-ol
CID 79837338
1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine
CID 132588707
N-(bromomethyl)-2-(2,4-dimethoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 115262577
2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile
CID 70447314
ethane;1,2,3-trimethoxy-4-methylbenzene
CID 142152701
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
CID 61096002
1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene
CID 46856212
2-[2,4-dimethoxy-3-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117389312
1,2-bis(bromomethyl)-3,4-dimethoxybenzene
CID 154091401
1-tert-butyl-2,3,4,5-tetramethoxybenzene
CID 101460863
4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 115850047

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene?
The IUPAC name of 1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene (CID 79837541) is 1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene is COc1ccc(C(C)(C)CCBr)c(OC)c1OC.
What is the InChIKey of 1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene?
The InChIKey is QVCHFYLFOTUBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-14(2,8-9-15)10-6-7-11(16-3)13(18-5)12(10)17-4/h6-7H,8-9H2,1-5H3.
What are the key properties of 1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene?
1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene has a molecular weight of 317.22 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene is sourced from PubChem (CID 79837541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).