anisole;(4-bromo-2-methylbutoxy)benzene

C18H23BrO2 — CID 174371067

IUPACanisole;(4-bromo-2-methylbutoxy)benzene
SMILESCC(CCBr)COc1ccccc1.COc1ccccc1
InChIInChI=1S/C11H15BrO.C7H8O/c1-10(7-8-12)9-13-11-5-3-2-4-6-11;1-8-7-5-3-2-4-6-7/h2-6,10H,7-9H2,1H3;2-6H,1H3
InChIKeyXBXGOZWOEKUOPX-UHFFFAOYSA-N
MW351.28 g/mol
LogP5.18
Rot. Bonds6

About anisole;(4-bromo-2-methylbutoxy)benzene

anisole;(4-bromo-2-methylbutoxy)benzene (PubChem CID 174371067) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is anisole;(4-bromo-2-methylbutoxy)benzene.

Molecular Properties

Compound Nameanisole;(4-bromo-2-methylbutoxy)benzene
PubChem CID174371067
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Nameanisole;(4-bromo-2-methylbutoxy)benzene
SMILESCC(CCBr)COc1ccccc1.COc1ccccc1
InChIInChI=1S/C11H15BrO.C7H8O/c1-10(7-8-12)9-13-11-5-3-2-4-6-11;1-8-7-5-3-2-4-6-7/h2-6,10H,7-9H2,1H3;2-6H,1H3
InChIKeyXBXGOZWOEKUOPX-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.28
LogP ≤ 55.18
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

anisole;ethane;methane;2-methylpropane
CID 159356491
2,6-dimethyldodecoxybenzene
CID 163303723
2,6-dimethyltetradecoxybenzene
CID 163303720
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888
4-methoxy-N-(4-methoxyphenyl)-N-(1-phenoxypropan-2-yl)aniline
CID 139670197
ethane;1-phenoxypropan-2-ol
CID 90926921
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
N-(4-bromo-2-methylbutyl)-2-phenoxyacetamide
CID 114316800
2,5-dibromohexoxybenzene
CID 173161444
anisole;ethane;methane;bis(3-phenoxypropane-1,2-diol);propane;yttrium
CID 159417970
1-(3-bromo-1-phenylpropyl)-3-methoxybenzene
CID 22325018
CID 142401703
CID 142401703

Frequently Asked Questions

What is the IUPAC name of anisole;(4-bromo-2-methylbutoxy)benzene?
The IUPAC name of anisole;(4-bromo-2-methylbutoxy)benzene (CID 174371067) is anisole;(4-bromo-2-methylbutoxy)benzene.
What is the SMILES notation for anisole;(4-bromo-2-methylbutoxy)benzene?
The canonical SMILES for anisole;(4-bromo-2-methylbutoxy)benzene is CC(CCBr)COc1ccccc1.COc1ccccc1.
What is the InChIKey of anisole;(4-bromo-2-methylbutoxy)benzene?
The InChIKey is XBXGOZWOEKUOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO.C7H8O/c1-10(7-8-12)9-13-11-5-3-2-4-6-11;1-8-7-5-3-2-4-6-7/h2-6,10H,7-9H2,1H3;2-6H,1H3.
What are the key properties of anisole;(4-bromo-2-methylbutoxy)benzene?
anisole;(4-bromo-2-methylbutoxy)benzene has a molecular weight of 351.28 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;(4-bromo-2-methylbutoxy)benzene is sourced from PubChem (CID 174371067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).