1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene

C13H19BrO2 — CID 103033816

IUPAC1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
SMILESCOC(C)(C)CCOc1ccc(Br)c(C)c1
InChIInChI=1S/C13H19BrO2/c1-10-9-11(5-6-12(10)14)16-8-7-13(2,3)15-4/h5-6,9H,7-8H2,1-4H3
InChIKeyRFLNKYMABLPUBG-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.95
Rot. Bonds5

About 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene

1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene (PubChem CID 103033816) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
PubChem CID103033816
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
SMILESCOC(C)(C)CCOc1ccc(Br)c(C)c1
InChIInChI=1S/C13H19BrO2/c1-10-9-11(5-6-12(10)14)16-8-7-13(2,3)15-4/h5-6,9H,7-8H2,1-4H3
InChIKeyRFLNKYMABLPUBG-UHFFFAOYSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
CID 83133871
[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid
CID 103034423
4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
CID 106665624
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103036208
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041
4-(4-bromo-3-methylphenoxy)butane-1-thiol
CID 83134310
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
1-chloro-4-(3-methoxy-3-methylbutoxy)benzene
CID 102974966
3-(3-methoxy-3-methylbutoxy)phenol
CID 59527181

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene?
The IUPAC name of 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene (CID 103033816) is 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene?
The canonical SMILES for 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene is COC(C)(C)CCOc1ccc(Br)c(C)c1.
What is the InChIKey of 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene?
The InChIKey is RFLNKYMABLPUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-10-9-11(5-6-12(10)14)16-8-7-13(2,3)15-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene?
1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene has a molecular weight of 287.20 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene is sourced from PubChem (CID 103033816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).