1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene

C15H20BrClO3 — CID 103557885

IUPAC1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Br)CC2(OC)CCC2)c(OC)c1Cl
InChIInChI=1S/C15H20BrClO3/c1-18-12-6-5-10(14(19-2)13(12)17)11(16)9-15(20-3)7-4-8-15/h5-6,11H,4,7-9H2,1-3H3
InChIKeyQZSRWTXMNAFXNX-UHFFFAOYSA-N
MW363.68 g/mol
LogP4.75
Rot. Bonds6

About 1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene

1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene (PubChem CID 103557885) has the molecular formula C15H20BrClO3 and a molecular weight of 363.68 g/mol. Its IUPAC name is 1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene
PubChem CID103557885
Molecular FormulaC15H20BrClO3
Molecular Weight363.68 g/mol
Exact Mass362.03
IUPAC Name1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Br)CC2(OC)CCC2)c(OC)c1Cl
InChIInChI=1S/C15H20BrClO3/c1-18-12-6-5-10(14(19-2)13(12)17)11(16)9-15(20-3)7-4-8-15/h5-6,11H,4,7-9H2,1-3H3
InChIKeyQZSRWTXMNAFXNX-UHFFFAOYSA-N
XLogP4.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,4-dichlorobenzene
CID 103557765
1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103557775
2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chlorothiophene
CID 103557841
1-bromo-4-[1-bromo-2-(1-methoxycyclobutyl)ethyl]benzene
CID 103557717
4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1,2-dimethoxybenzene
CID 103557644
1-(3-chloro-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanamine
CID 103556124
1-(3-chloro-4-methoxyphenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103556153
1-(2,5-dichloro-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanol
CID 103557615
2-bromo-5-[1-bromo-2-(1-methoxycyclobutyl)ethyl]thiophene
CID 103557781
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
1-(3-chloro-2,4-dimethoxyphenyl)-2-cyclobutyl-N-methylethanamine
CID 103163381
2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-1,3,5-trimethylbenzene
CID 103557742

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene?
The IUPAC name of 1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene (CID 103557885) is 1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene.
What is the SMILES notation for 1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene?
The canonical SMILES for 1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene is COc1ccc(C(Br)CC2(OC)CCC2)c(OC)c1Cl.
What is the InChIKey of 1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene?
The InChIKey is QZSRWTXMNAFXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO3/c1-18-12-6-5-10(14(19-2)13(12)17)11(16)9-15(20-3)7-4-8-15/h5-6,11H,4,7-9H2,1-3H3.
What are the key properties of 1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene?
1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene has a molecular weight of 363.68 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chloro-2,4-dimethoxybenzene is sourced from PubChem (CID 103557885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).