1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene

C13H19BrO2 — CID 62112200

IUPAC1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene
SMILESCOc1ccc(C(CBr)OCC(C)C)cc1
InChIInChI=1S/C13H19BrO2/c1-10(2)9-16-13(8-14)11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3
InChIKeyLQJUTOURLNPSKG-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene

1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene (PubChem CID 62112200) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene
PubChem CID62112200
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene
SMILESCOc1ccc(C(CBr)OCC(C)C)cc1
InChIInChI=1S/C13H19BrO2/c1-10(2)9-16-13(8-14)11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3
InChIKeyLQJUTOURLNPSKG-UHFFFAOYSA-N
XLogP3.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.80
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-(2-bromo-1-heptoxyethyl)-4-methoxybenzene
CID 63475121
1-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]-3-methoxybenzene
CID 62112704
1-(4-bromo-3-methylbutan-2-yl)-4-methoxybenzene
CID 83932073
1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene
CID 82831276
1-methoxy-4-propan-2-ylbenzene;1-(2-methylpropoxy)-4-propan-2-ylbenzene
CID 163393243
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene
CID 62112360
2-[bis(2-methylpropyl)amino]-1-(4-methoxyphenyl)ethanol
CID 60969080
[(1R,2S)-1,2-bis(4-methoxyphenyl)-2-(2-methylpropoxy)ethyl] propanoate
CID 102287210
1-[(1S)-1-butoxyethyl]-4-methoxybenzene
CID 102525034
N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 62108347
1-[(1R,2S)-1,2-dibromopropyl]-4-methoxybenzene
CID 101388569

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene?
The IUPAC name of 1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene (CID 62112200) is 1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene is COc1ccc(C(CBr)OCC(C)C)cc1.
What is the InChIKey of 1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene?
The InChIKey is LQJUTOURLNPSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-10(2)9-16-13(8-14)11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of 1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene?
1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene has a molecular weight of 287.20 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene is sourced from PubChem (CID 62112200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).