1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene

C18H21BrO2 — CID 79431541

IUPAC1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene
SMILESCOc1ccc(OCCC(CBr)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21BrO2/c1-14-3-5-15(6-4-14)16(13-19)11-12-21-18-9-7-17(20-2)8-10-18/h3-10,16H,11-13H2,1-2H3
InChIKeyAPURYSWKLUJABH-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.95
Rot. Bonds7

About 1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene

1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene (PubChem CID 79431541) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene
PubChem CID79431541
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene
SMILESCOc1ccc(OCCC(CBr)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21BrO2/c1-14-3-5-15(6-4-14)16(13-19)11-12-21-18-9-7-17(20-2)8-10-18/h3-10,16H,11-13H2,1-2H3
InChIKeyAPURYSWKLUJABH-UHFFFAOYSA-N
XLogP4.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene
CID 79424337
1-(1-bromopentan-2-yl)-4-methylbenzene
CID 79019482
2-(4-methoxyphenyl)-5-(4-methylphenoxy)pentanenitrile
CID 82137632
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
1-(113C)methoxy-4-methylbenzene
CID 166176950
(4-butoxyphenyl)-(4-methylphenyl)methanamine
CID 105092574
(4-methoxyphenyl)-(4-propoxyphenyl)methanamine
CID 62796455
(1-bromo-5-phenoxypentan-2-yl)benzene
CID 66042259
1-bromo-3-[1-bromo-4-(4-bromophenoxy)butan-2-yl]benzene
CID 79430050
1-methoxy-4-[2-[1-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 146697935

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene (CID 79431541) is 1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene is COc1ccc(OCCC(CBr)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene?
The InChIKey is APURYSWKLUJABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-14-3-5-15(6-4-14)16(13-19)11-12-21-18-9-7-17(20-2)8-10-18/h3-10,16H,11-13H2,1-2H3.
What are the key properties of 1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene?
1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene has a molecular weight of 349.27 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene is sourced from PubChem (CID 79431541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).