1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene

C13H19Br — CID 163799068

IUPAC1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene
SMILESCCc1c(Br)cccc1C(C)C(C)C
InChIInChI=1S/C13H19Br/c1-5-11-12(10(4)9(2)3)7-6-8-13(11)14/h6-10H,5H2,1-4H3
InChIKeyNDKBPMCWPKUOGF-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.77
Rot. Bonds3

About 1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene

1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene (PubChem CID 163799068) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene
PubChem CID163799068
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene
SMILESCCc1c(Br)cccc1C(C)C(C)C
InChIInChI=1S/C13H19Br/c1-5-11-12(10(4)9(2)3)7-6-8-13(11)14/h6-10H,5H2,1-4H3
InChIKeyNDKBPMCWPKUOGF-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene?
The IUPAC name of 1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene (CID 163799068) is 1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene?
The canonical SMILES for 1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene is CCc1c(Br)cccc1C(C)C(C)C.
What is the InChIKey of 1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene?
The InChIKey is NDKBPMCWPKUOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-5-11-12(10(4)9(2)3)7-6-8-13(11)14/h6-10H,5H2,1-4H3.
What are the key properties of 1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene?
1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene has a molecular weight of 255.20 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethyl-3-(3-methylbutan-2-yl)benzene is sourced from PubChem (CID 163799068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).