4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene

C18H27BrO — CID 103166003

IUPAC4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene
SMILESCCOC1CC(CC(Br)c2ccc(CC)c(CC)c2)C1
InChIInChI=1S/C18H27BrO/c1-4-14-7-8-16(12-15(14)5-2)18(19)11-13-9-17(10-13)20-6-3/h7-8,12-13,17-18H,4-6,9-11H2,1-3H3
InChIKeyNEACGBUIATYQDX-UHFFFAOYSA-N
MW339.32 g/mol
LogP5.45
Rot. Bonds7

About 4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene

4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene (PubChem CID 103166003) has the molecular formula C18H27BrO and a molecular weight of 339.32 g/mol. Its IUPAC name is 4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene.

Molecular Properties

Compound Name4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene
PubChem CID103166003
Molecular FormulaC18H27BrO
Molecular Weight339.32 g/mol
Exact Mass338.12
IUPAC Name4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene
SMILESCCOC1CC(CC(Br)c2ccc(CC)c(CC)c2)C1
InChIInChI=1S/C18H27BrO/c1-4-14-7-8-16(12-15(14)5-2)18(19)11-13-9-17(10-13)20-6-3/h7-8,12-13,17-18H,4-6,9-11H2,1-3H3
InChIKeyNEACGBUIATYQDX-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 55.45
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

7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103165907
6-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-chromene
CID 103165849
2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene
CID 103165824
4-bromo-2-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1-methoxybenzene
CID 103165706
1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene
CID 103165911
2-(3-ethoxycyclobutyl)-1-(4-propan-2-ylphenyl)ethanol
CID 103165426
4-amino-1-(3-ethoxycyclobutyl)-3-(3-methylphenyl)butan-2-ol
CID 103167221
1-(4-bromophenyl)-2-(3-ethoxycyclobutyl)-N-ethylethanamine
CID 103162875
1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene
CID 103165899
4-amino-3-(3-bromophenyl)-1-(3-ethoxycyclobutyl)butan-2-ol
CID 103167216
1-(3-bromo-4-methoxyphenyl)-2-(3-ethoxycyclobutyl)-N-ethylethanamine
CID 103162864
1-(3,4-difluorophenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165377

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene?
The IUPAC name of 4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene (CID 103166003) is 4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene.
What is the SMILES notation for 4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene?
The canonical SMILES for 4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene is CCOC1CC(CC(Br)c2ccc(CC)c(CC)c2)C1.
What is the InChIKey of 4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene?
The InChIKey is NEACGBUIATYQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO/c1-4-14-7-8-16(12-15(14)5-2)18(19)11-13-9-17(10-13)20-6-3/h7-8,12-13,17-18H,4-6,9-11H2,1-3H3.
What are the key properties of 4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene?
4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene has a molecular weight of 339.32 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene is sourced from PubChem (CID 103166003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).