1-bromo-4-butan-2-yl-2-methoxybenzene;ethane

C13H21BrO — CID 166461083

IUPAC1-bromo-4-butan-2-yl-2-methoxybenzene;ethane
SMILESCC.CCC(C)c1ccc(Br)c(OC)c1
InChIInChI=1S/C11H15BrO.C2H6/c1-4-8(2)9-5-6-10(12)11(7-9)13-3;1-2/h5-8H,4H2,1-3H3;1-2H3
InChIKeyCXLWAAZIIMJWAR-UHFFFAOYSA-N
MW273.21 g/mol
LogP5.00
Rot. Bonds3

About 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane

1-bromo-4-butan-2-yl-2-methoxybenzene;ethane (PubChem CID 166461083) has the molecular formula C13H21BrO and a molecular weight of 273.21 g/mol. Its IUPAC name is 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane.

Molecular Properties

Compound Name1-bromo-4-butan-2-yl-2-methoxybenzene;ethane
PubChem CID166461083
Molecular FormulaC13H21BrO
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name1-bromo-4-butan-2-yl-2-methoxybenzene;ethane
SMILESCC.CCC(C)c1ccc(Br)c(OC)c1
InChIInChI=1S/C11H15BrO.C2H6/c1-4-8(2)9-5-6-10(12)11(7-9)13-3;1-2/h5-8H,4H2,1-3H3;1-2H3
InChIKeyCXLWAAZIIMJWAR-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane 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

4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
1-(5-butan-2-yl-2-methoxyphenyl)ethanamine
CID 4319802
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide
CID 2697059
(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
CID 115369721
1-(4-bromo-3-methoxyphenyl)-2-(methylamino)ethanol
CID 83734466
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
CID 17187856
ethyl 3-(4-bromo-3-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171867216

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane?
The IUPAC name of 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane (CID 166461083) is 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane.
What is the SMILES notation for 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane?
The canonical SMILES for 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane is CC.CCC(C)c1ccc(Br)c(OC)c1.
What is the InChIKey of 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane?
The InChIKey is CXLWAAZIIMJWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO.C2H6/c1-4-8(2)9-5-6-10(12)11(7-9)13-3;1-2/h5-8H,4H2,1-3H3;1-2H3.
What are the key properties of 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane?
1-bromo-4-butan-2-yl-2-methoxybenzene;ethane has a molecular weight of 273.21 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-butan-2-yl-2-methoxybenzene;ethane is sourced from PubChem (CID 166461083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).