2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene

C16H23BrO — CID 103557742

IUPAC2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene
SMILESCOC1(CC(Br)c2c(C)cc(C)cc2C)CCC1
InChIInChI=1S/C16H23BrO/c1-11-8-12(2)15(13(3)9-11)14(17)10-16(18-4)6-5-7-16/h8-9,14H,5-7,10H2,1-4H3
InChIKeySTBRESOYQKFLDP-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.01
Rot. Bonds4

About 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene

2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene (PubChem CID 103557742) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene
PubChem CID103557742
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene
SMILESCOC1(CC(Br)c2c(C)cc(C)cc2C)CCC1
InChIInChI=1S/C16H23BrO/c1-11-8-12(2)15(13(3)9-11)14(17)10-16(18-4)6-5-7-16/h8-9,14H,5-7,10H2,1-4H3
InChIKeySTBRESOYQKFLDP-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.01
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-ethyl-2-(1-methoxycyclobutyl)-1-(2-methoxy-4,6-dimethylphenyl)ethanamine
CID 106682517
1-bromo-4-[1-bromo-2-(1-methoxycyclobutyl)ethyl]benzene
CID 103557717
2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene
CID 103557765
(1-methoxycyclobutyl)-(2-methoxy-4,6-dimethylphenyl)methanol
CID 106680299
2-bromo-5-[1-bromo-2-(1-methoxycyclobutyl)ethyl]thiophene
CID 103557781
[1-(3,5-dimethylphenyl)-2-(1-methoxycyclobutyl)ethyl]hydrazine
CID 103560341
N-ethyl-1-(4-fluoro-2,6-dimethylphenyl)-2-(1-methoxycyclobutyl)ethanamine
CID 106878353
1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103557775
1-(4,5-dimethoxy-2-methylphenyl)-2-(1-methoxycyclobutyl)ethanol
CID 103557562
1-(2,5-dimethylphenyl)-2-(1-methoxycyclobutyl)ethanamine
CID 103556115
2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chlorothiophene
CID 103557841
1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene
CID 103557885

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene (CID 103557742) is 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene is COC1(CC(Br)c2c(C)cc(C)cc2C)CCC1.
What is the InChIKey of 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene?
The InChIKey is STBRESOYQKFLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-11-8-12(2)15(13(3)9-11)14(17)10-16(18-4)6-5-7-16/h8-9,14H,5-7,10H2,1-4H3.
What are the key properties of 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene?
2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene has a molecular weight of 311.26 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 103557742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).