4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene

C13H19BrO — CID 82488264

IUPAC4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
SMILESCOc1ccc(CCBr)cc1C(C)(C)C
InChIInChI=1S/C13H19BrO/c1-13(2,3)11-9-10(7-8-14)5-6-12(11)15-4/h5-6,9H,7-8H2,1-4H3
InChIKeyXLLQUNAJYYGBKW-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.93
Rot. Bonds3

About 4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene

4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene (PubChem CID 82488264) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene.

Molecular Properties

Compound Name4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
PubChem CID82488264
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
SMILESCOc1ccc(CCBr)cc1C(C)(C)C
InChIInChI=1S/C13H19BrO/c1-13(2,3)11-9-10(7-8-14)5-6-12(11)15-4/h5-6,9H,7-8H2,1-4H3
InChIKeyXLLQUNAJYYGBKW-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.93
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

N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine
CID 115262355
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
2-(3-tert-butyl-4-methoxyphenyl)-N-(methoxymethyl)ethanamine
CID 115258824
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195388
5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol
CID 83936813
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-N'-methylmethanediamine
CID 115226184
2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
CID 112518697
2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid
CID 115170243
1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one
CID 115234974

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene?
The IUPAC name of 4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene (CID 82488264) is 4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene.
What is the SMILES notation for 4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene?
The canonical SMILES for 4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene is COc1ccc(CCBr)cc1C(C)(C)C.
What is the InChIKey of 4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene?
The InChIKey is XLLQUNAJYYGBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-13(2,3)11-9-10(7-8-14)5-6-12(11)15-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene?
4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene has a molecular weight of 271.20 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene is sourced from PubChem (CID 82488264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).