2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane

C14H19BrO3 — CID 83943863

IUPAC2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane
SMILESCOc1cc(Br)c(CC(C)C2OC2C)cc1OC
InChIInChI=1S/C14H19BrO3/c1-8(14-9(2)18-14)5-10-6-12(16-3)13(17-4)7-11(10)15/h6-9,14H,5H2,1-4H3
InChIKeyFJQSFFTZUMITQV-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.43
Rot. Bonds5

About 2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane

2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane (PubChem CID 83943863) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane.

Molecular Properties

Compound Name2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane
PubChem CID83943863
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane
SMILESCOc1cc(Br)c(CC(C)C2OC2C)cc1OC
InChIInChI=1S/C14H19BrO3/c1-8(14-9(2)18-14)5-10-6-12(16-3)13(17-4)7-11(10)15/h6-9,14H,5H2,1-4H3
InChIKeyFJQSFFTZUMITQV-UHFFFAOYSA-N
XLogP3.43
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4,5-dimethoxy-2-(2-methylpropyl)benzene
CID 138723532
2-[1-(3-bromo-4-methoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83926147
1-(2-bromo-4,5-dimethoxyphenyl)-N,N-dimethylmethanamine
CID 13212596
5-bromo-4-(2-hydroxypropyl)-2-methoxyphenol
CID 117406460
(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)methanamine
CID 16637954
2-[1-(5-chloro-2-ethoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83933319
[(2R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-yl]azanium
CID 25271630
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351
5-(2-bromo-4,5-dimethoxyphenyl)-3-methylpentan-1-amine
CID 65301088
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43775679
1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene
CID 16638804
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane?
The IUPAC name of 2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane (CID 83943863) is 2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane.
What is the SMILES notation for 2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane?
The canonical SMILES for 2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane is COc1cc(Br)c(CC(C)C2OC2C)cc1OC.
What is the InChIKey of 2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane?
The InChIKey is FJQSFFTZUMITQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-8(14-9(2)18-14)5-10-6-12(16-3)13(17-4)7-11(10)15/h6-9,14H,5H2,1-4H3.
What are the key properties of 2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane?
2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane has a molecular weight of 315.21 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4,5-dimethoxyphenyl)propan-2-yl]-3-methyloxirane is sourced from PubChem (CID 83943863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).