1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene

C13H19BrO2 — CID 64995079

IUPAC1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene
SMILESCCOc1ccccc1OCC(C)(C)CBr
InChIInChI=1S/C13H19BrO2/c1-4-15-11-7-5-6-8-12(11)16-10-13(2,3)9-14/h5-8H,4,9-10H2,1-3H3
InChIKeyPJIWNVJSDICVKV-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.89
Rot. Bonds6

About 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene

1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene (PubChem CID 64995079) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene
PubChem CID64995079
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene
SMILESCCOc1ccccc1OCC(C)(C)CBr
InChIInChI=1S/C13H19BrO2/c1-4-15-11-7-5-6-8-12(11)16-10-13(2,3)9-14/h5-8H,4,9-10H2,1-3H3
InChIKeyPJIWNVJSDICVKV-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-ethoxyphenoxy)-2,2-dimethylpropan-1-ol
CID 79019083
1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 64995447
1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene
CID 64994697
3-(2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 20985587
1,2-bis(2,2-dimethylpropoxy)benzene
CID 15508253
2-bromo-1-(2,2-dimethylpropoxy)-3-ethoxybenzene
CID 170602979
1-[3-(bromomethyl)-3-methylpent-4-enoxy]-2-ethoxybenzene
CID 102642202
2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene
CID 102981408
1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene
CID 64995461
2-(3-bromo-2,2-dimethylpropoxy)-1,3-dimethylbenzene
CID 64995499
4-(2-ethoxyphenoxy)-2,2-dimethylbutan-1-ol
CID 66024501
O-(2-ethoxyphenyl)hydroxylamine
CID 70279336

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene (CID 64995079) is 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene is CCOc1ccccc1OCC(C)(C)CBr.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene?
The InChIKey is PJIWNVJSDICVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-4-15-11-7-5-6-8-12(11)16-10-13(2,3)9-14/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene?
1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene has a molecular weight of 287.20 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene is sourced from PubChem (CID 64995079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).