2-bromo-1-(3-methoxypropoxy)-4-methylbenzene

C11H15BrO2 — CID 60778653

IUPAC2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
SMILESCOCCCOc1ccc(C)cc1Br
InChIInChI=1S/C11H15BrO2/c1-9-4-5-11(10(12)8-9)14-7-3-6-13-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyRBPZXXMPMUIFHE-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.17
Rot. Bonds5

About 2-bromo-1-(3-methoxypropoxy)-4-methylbenzene

2-bromo-1-(3-methoxypropoxy)-4-methylbenzene (PubChem CID 60778653) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 2-bromo-1-(3-methoxypropoxy)-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
PubChem CID60778653
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
SMILESCOCCCOc1ccc(C)cc1Br
InChIInChI=1S/C11H15BrO2/c1-9-4-5-11(10(12)8-9)14-7-3-6-13-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyRBPZXXMPMUIFHE-UHFFFAOYSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2296576
2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene
CID 2899283
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 54961869
2-bromo-4-methyl-1-(2-propoxyethoxy)benzene
CID 106452978
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile
CID 43289636
2-(3-methoxypropoxy)-4-methylphenol
CID 59224290
2-(3-methoxypropoxy)-4-methylaniline
CID 26189547

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-methoxypropoxy)-4-methylbenzene?
The IUPAC name of 2-bromo-1-(3-methoxypropoxy)-4-methylbenzene (CID 60778653) is 2-bromo-1-(3-methoxypropoxy)-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-(3-methoxypropoxy)-4-methylbenzene?
The canonical SMILES for 2-bromo-1-(3-methoxypropoxy)-4-methylbenzene is COCCCOc1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-1-(3-methoxypropoxy)-4-methylbenzene?
The InChIKey is RBPZXXMPMUIFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-9-4-5-11(10(12)8-9)14-7-3-6-13-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-bromo-1-(3-methoxypropoxy)-4-methylbenzene?
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene has a molecular weight of 259.14 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-methoxypropoxy)-4-methylbenzene is sourced from PubChem (CID 60778653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).