2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene

C14H17BrO — CID 83926220

IUPAC2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
SMILESCC#CCC(C)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C14H17BrO/c1-4-6-7-11(3)12-8-9-14(16-5-2)13(15)10-12/h8-11H,5,7H2,1-3H3
InChIKeyBOCPBNLERIHQSO-UHFFFAOYSA-N
MW281.19 g/mol
LogP4.36
Rot. Bonds4

About 2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene

2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene (PubChem CID 83926220) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is 2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene.

Molecular Properties

Compound Name2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
PubChem CID83926220
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
SMILESCC#CCC(C)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C14H17BrO/c1-4-6-7-11(3)12-8-9-14(16-5-2)13(15)10-12/h8-11H,5,7H2,1-3H3
InChIKeyBOCPBNLERIHQSO-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83934352
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
2-chloro-4-hex-4-yn-2-yl-1-methoxybenzene
CID 83928523
1-(3-bromo-4-ethoxyphenyl)-3-methylpentan-1-amine
CID 114874622
1-(3-bromo-4-ethoxyphenyl)-2,3-dimethylbutan-1-amine
CID 113438055
1-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene?
The IUPAC name of 2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene (CID 83926220) is 2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene.
What is the SMILES notation for 2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene?
The canonical SMILES for 2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene is CC#CCC(C)c1ccc(OCC)c(Br)c1.
What is the InChIKey of 2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene?
The InChIKey is BOCPBNLERIHQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO/c1-4-6-7-11(3)12-8-9-14(16-5-2)13(15)10-12/h8-11H,5,7H2,1-3H3.
What are the key properties of 2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene?
2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene has a molecular weight of 281.19 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene is sourced from PubChem (CID 83926220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).