1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene

C12H16BrClO — CID 62112370

IUPAC1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene
SMILESCC(C)COC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C12H16BrClO/c1-9(2)8-15-12(7-13)10-4-3-5-11(14)6-10/h3-6,9,12H,7-8H2,1-2H3
InChIKeyAZNMUQXQQXOLKE-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.45
Rot. Bonds5

About 1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene

1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene (PubChem CID 62112370) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene
PubChem CID62112370
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene
SMILESCC(C)COC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C12H16BrClO/c1-9(2)8-15-12(7-13)10-4-3-5-11(14)6-10/h3-6,9,12H,7-8H2,1-2H3
InChIKeyAZNMUQXQQXOLKE-UHFFFAOYSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-1-(2-methylpentoxy)ethyl]-3-chlorobenzene
CID 103285122
1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-chlorobenzene
CID 104565572
1-[[2-bromo-1-(3-chlorophenyl)ethoxy]methyl]-2-chlorobenzene
CID 63468434
1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
CID 62107441
1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
CID 103405049
1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene
CID 63473880
2-(3-chlorophenyl)-2-(2-ethylbutoxy)ethanamine
CID 114208280
1-[2-bromo-1-(2-methylpropoxy)ethyl]-4-methoxybenzene
CID 62112200
1-chloro-3-(1-methoxypropan-2-yl)benzene
CID 170008686
1-chloro-3-(2-iodo-1-propan-2-yloxyethyl)benzene
CID 114772102
1-chloro-3-(1,2,3-tribromopropyl)benzene
CID 151882586
1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-chlorobenzene
CID 116500349

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene (CID 62112370) is 1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene is CC(C)COC(CBr)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene?
The InChIKey is AZNMUQXQQXOLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-9(2)8-15-12(7-13)10-4-3-5-11(14)6-10/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of 1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene?
1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene has a molecular weight of 291.62 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene is sourced from PubChem (CID 62112370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).