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

C14H21BrO3 — CID 83934039

IUPAC1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(C)C(C)CBr)c(OC)c1OC
InChIInChI=1S/C14H21BrO3/c1-9(8-15)10(2)11-6-7-12(16-3)14(18-5)13(11)17-4/h6-7,9-10H,8H2,1-5H3
InChIKeyCVVXMVJQKLEMOC-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.85
Rot. Bonds6

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

1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene (PubChem CID 83934039) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene
PubChem CID83934039
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(C)C(C)CBr)c(OC)c1OC
InChIInChI=1S/C14H21BrO3/c1-9(8-15)10(2)11-6-7-12(16-3)14(18-5)13(11)17-4/h6-7,9-10H,8H2,1-5H3
InChIKeyCVVXMVJQKLEMOC-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene
CID 83933115
2-(4-bromo-3-methylbutan-2-yl)-1-methoxy-4-(trifluoromethyl)benzene
CID 83921031
1-[(Z)-hex-4-en-2-yl]-2,3,4-trimethoxybenzene
CID 83934116
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
CID 61096002
(1R)-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 171199872
2-methyl-N-propyl-1-(2,3,4-trimethoxyphenyl)butan-1-amine
CID 43589090
N,2-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 43589022
2-propan-2-yloxy-1-(2,3,4-trimethoxyphenyl)ethanol
CID 79566977
3-bromo-1-(2-chloro-3,4-dimethoxyphenyl)propane-1,2-diol
CID 171861224
2-methoxy-2-(2,3,4-trimethoxyphenyl)ethanamine
CID 66070513

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene?
The IUPAC name of 1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene (CID 83934039) is 1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene is COc1ccc(C(C)C(C)CBr)c(OC)c1OC.
What is the InChIKey of 1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene?
The InChIKey is CVVXMVJQKLEMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-9(8-15)10(2)11-6-7-12(16-3)14(18-5)13(11)17-4/h6-7,9-10H,8H2,1-5H3.
What are the key properties of 1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene?
1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene has a molecular weight of 317.22 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene is sourced from PubChem (CID 83934039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).