4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene

C14H21BrO3 — CID 106666445

IUPAC4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene
SMILESCOc1ccc(Br)cc1COCCC(C)(C)OC
InChIInChI=1S/C14H21BrO3/c1-14(2,17-4)7-8-18-10-11-9-12(15)5-6-13(11)16-3/h5-6,9H,7-8,10H2,1-4H3
InChIKeyFOCBSVJTXWQFAK-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.79
Rot. Bonds7

About 4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene

4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene (PubChem CID 106666445) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene.

Molecular Properties

Compound Name4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene
PubChem CID106666445
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene
SMILESCOc1ccc(Br)cc1COCCC(C)(C)OC
InChIInChI=1S/C14H21BrO3/c1-14(2,17-4)7-8-18-10-11-9-12(15)5-6-13(11)16-3/h5-6,9H,7-8,10H2,1-4H3
InChIKeyFOCBSVJTXWQFAK-UHFFFAOYSA-N
XLogP3.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-methoxy-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methanamine
CID 106665154
2-[(5-bromo-2-methoxyphenyl)methoxy]ethanol
CID 162503231
1-[4-methoxy-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]ethanol
CID 106666594
4-bromo-2-(2-cyclopropylethoxymethyl)-1-methoxybenzene
CID 106203721
1-[4-methoxy-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]-N-methylethanamine
CID 106665328
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-methylbutan-2-amine
CID 64573817
N-[2-[(5-bromo-2-methoxyphenyl)methoxy]ethyl]propan-2-amine
CID 62342039
4-bromo-1-methoxy-2-(pent-4-enoxymethyl)benzene
CID 79112669
4-bromo-2-(2,2-difluoroethoxymethyl)-1-methoxybenzene
CID 82006552
4-bromo-2-(2-chloro-2-methylpropyl)-1-methoxybenzene
CID 4605776
N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 103032782
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene?
The IUPAC name of 4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene (CID 106666445) is 4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene.
What is the SMILES notation for 4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene?
The canonical SMILES for 4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene is COc1ccc(Br)cc1COCCC(C)(C)OC.
What is the InChIKey of 4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene?
The InChIKey is FOCBSVJTXWQFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-14(2,17-4)7-8-18-10-11-9-12(15)5-6-13(11)16-3/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene?
4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene has a molecular weight of 317.22 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene is sourced from PubChem (CID 106666445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).