1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene

C13H19BrO3 — CID 83141135

IUPAC1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene
SMILESCCOC(COc1ccc(Br)c(C)c1)OCC
InChIInChI=1S/C13H19BrO3/c1-4-15-13(16-5-2)9-17-11-6-7-12(14)10(3)8-11/h6-8,13H,4-5,9H2,1-3H3
InChIKeyOFEZXTISMDDNGD-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.54
Rot. Bonds7

About 1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene

1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene (PubChem CID 83141135) has the molecular formula C13H19BrO3 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene
PubChem CID83141135
Molecular FormulaC13H19BrO3
Molecular Weight303.20 g/mol
Exact Mass302.05
IUPAC Name1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene
SMILESCCOC(COc1ccc(Br)c(C)c1)OCC
InChIInChI=1S/C13H19BrO3/c1-4-15-13(16-5-2)9-17-11-6-7-12(14)10(3)8-11/h6-8,13H,4-5,9H2,1-3H3
InChIKeyOFEZXTISMDDNGD-UHFFFAOYSA-N
XLogP3.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol
CID 106933180
1-(2,2-diethoxyethoxy)-4-ethoxybenzene
CID 63629434
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041
1-(2,2-diethoxyethoxy)-3,5-dimethylbenzene
CID 12661792
1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol
CID 83135640
1-(2,2-diethoxyethoxy)-4-ethylbenzene
CID 12661794
2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366836
3-(2,2-diethoxyethoxy)aniline
CID 81089807
3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride
CID 83134690
4-(2,2-dimethoxyethoxy)-1,2-dimethylbenzene
CID 66223394
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene?
The IUPAC name of 1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene (CID 83141135) is 1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene?
The canonical SMILES for 1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene is CCOC(COc1ccc(Br)c(C)c1)OCC.
What is the InChIKey of 1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene?
The InChIKey is OFEZXTISMDDNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3/c1-4-15-13(16-5-2)9-17-11-6-7-12(14)10(3)8-11/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of 1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene?
1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene has a molecular weight of 303.20 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene is sourced from PubChem (CID 83141135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).