1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene

C13H19BrO2 — CID 65000197

IUPAC1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene
SMILESCOCc1cccc(OCC(C)(C)CBr)c1
InChIInChI=1S/C13H19BrO2/c1-13(2,9-14)10-16-12-6-4-5-11(7-12)8-15-3/h4-7H,8-10H2,1-3H3
InChIKeyZKTGMSXXGUNPOA-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.63
Rot. Bonds6

About 1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene

1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene (PubChem CID 65000197) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene
PubChem CID65000197
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene
SMILESCOCc1cccc(OCC(C)(C)CBr)c1
InChIInChI=1S/C13H19BrO2/c1-13(2,9-14)10-16-12-6-4-5-11(7-12)8-15-3/h4-7H,8-10H2,1-3H3
InChIKeyZKTGMSXXGUNPOA-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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-[3-(methoxymethyl)phenoxy]-2-methylpropan-2-ol
CID 63985540
1-(methoxymethoxy)-3-(methoxymethyl)benzene
CID 138736318
1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene
CID 64995339
1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene
CID 64995020
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
3-[3-(methoxymethyl)phenoxy]-2-methyl-2-(methylamino)propanenitrile
CID 63984047
3-[3-(methoxymethyl)phenoxy]-2,2-dimethylpropanehydrazide
CID 79627840
1-[3-(methoxymethyl)phenoxy]-3,3-dimethylbutan-2-one
CID 63986983
1-bromo-3-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene
CID 63987057
N-[3-[3-(methoxymethyl)phenoxy]propyl]-2-methylpropan-2-amine
CID 63985963
5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide
CID 65257289
4-bromo-N-[2-[3-(methoxymethyl)phenoxy]ethyl]aniline
CID 63984837

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene (CID 65000197) is 1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene is COCc1cccc(OCC(C)(C)CBr)c1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene?
The InChIKey is ZKTGMSXXGUNPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-13(2,9-14)10-16-12-6-4-5-11(7-12)8-15-3/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene?
1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene has a molecular weight of 287.20 g/mol, XLogP of 3.63, 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)-3-(methoxymethyl)benzene is sourced from PubChem (CID 65000197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).