4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene

C12H17BrO2 — CID 143914148

IUPAC4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene
SMILESCOC(C)(C)OCc1ccc(Br)cc1C
InChIInChI=1S/C12H17BrO2/c1-9-7-11(13)6-5-10(9)8-15-12(2,3)14-4/h5-7H,8H2,1-4H3
InChIKeyVWGIORCHUXIBGB-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.66
Rot. Bonds4

About 4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene

4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene (PubChem CID 143914148) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene
PubChem CID143914148
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene
SMILESCOC(C)(C)OCc1ccc(Br)cc1C
InChIInChI=1S/C12H17BrO2/c1-9-7-11(13)6-5-10(9)8-15-12(2,3)14-4/h5-7H,8H2,1-4H3
InChIKeyVWGIORCHUXIBGB-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(ethoxymethyl)-2-methylbenzene
CID 117219809
1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene
CID 140930588
O-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 20595379
2-[(4-bromo-2-methylphenyl)methoxy]phenol
CID 117219489
N-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 54220149
(4-bromo-2-methylphenyl)methanamine;methanol
CID 142518771
4-bromo-1-(2-iodoethyl)-2-methylbenzene
CID 66577923
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
5-bromo-2-(2-methylbutan-2-yloxymethyl)aniline
CID 114380790
1-bromo-4-[2-[(4-bromophenyl)methoxy]propan-2-yloxymethyl]benzene
CID 154634128
1-(2-methoxypropan-2-yloxymethyl)naphthalene
CID 141195925
4-bromo-1-(isocyanomethyl)-2-methylbenzene
CID 58764250

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene?
The IUPAC name of 4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene (CID 143914148) is 4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene?
The canonical SMILES for 4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene is COC(C)(C)OCc1ccc(Br)cc1C.
What is the InChIKey of 4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene?
The InChIKey is VWGIORCHUXIBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-9-7-11(13)6-5-10(9)8-15-12(2,3)14-4/h5-7H,8H2,1-4H3.
What are the key properties of 4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene?
4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene has a molecular weight of 273.17 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-methoxypropan-2-yloxymethyl)-2-methylbenzene is sourced from PubChem (CID 143914148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).