2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene

C15H21BrO3 — CID 79321825

IUPAC2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C=C(CBr)C(C)C)c(OC)c1
InChIInChI=1S/C15H21BrO3/c1-10(2)11(9-16)6-13-14(18-4)7-12(17-3)8-15(13)19-5/h6-8,10H,9H2,1-5H3
InChIKeyNDLHNOWXGQXSLF-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.15
Rot. Bonds6

About 2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene

2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene (PubChem CID 79321825) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene
PubChem CID79321825
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C=C(CBr)C(C)C)c(OC)c1
InChIInChI=1S/C15H21BrO3/c1-10(2)11(9-16)6-13-14(18-4)7-12(17-3)8-15(13)19-5/h6-8,10H,9H2,1-5H3
InChIKeyNDLHNOWXGQXSLF-UHFFFAOYSA-N
XLogP4.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.15
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

N-ethyl-3-methyl-2-[(2,4,6-trimethoxyphenyl)methylidene]butan-1-amine
CID 79341964
1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
CID 76949337
2-methyl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-amine
CID 79330053
2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol
CID 134248635
N,2-dimethyl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-amine
CID 79340779
CID 101022784
CID 101022784
1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene
CID 79322355
(NE)-N-[(2,4,6-trimethoxyphenyl)methylidene]sulfamoyl fluoride
CID 163366457
1-(3-bromo-2-methylprop-1-enyl)-2,4-dimethoxybenzene
CID 79322600
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
(Z)-N-propan-2-yloxy-1-(2,4,6-trimethoxyphenyl)methanimine
CID 10562827

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene (CID 79321825) is 2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(C=C(CBr)C(C)C)c(OC)c1.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene?
The InChIKey is NDLHNOWXGQXSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-10(2)11(9-16)6-13-14(18-4)7-12(17-3)8-15(13)19-5/h6-8,10H,9H2,1-5H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene?
2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene has a molecular weight of 329.23 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 79321825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).