8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline

C18H22BrNO — CID 66343452

IUPAC8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline
SMILESCCC1(CC)C(Br)CC1Oc1cccc2ccc(C)nc12
InChIInChI=1S/C18H22BrNO/c1-4-18(5-2)15(19)11-16(18)21-14-8-6-7-13-10-9-12(3)20-17(13)14/h6-10,15-16H,4-5,11H2,1-3H3
InChIKeySWWYONKWXLPQRV-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.26
Rot. Bonds4

About 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline

8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline (PubChem CID 66343452) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline.

Molecular Properties

Compound Name8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline
PubChem CID66343452
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline
SMILESCCC1(CC)C(Br)CC1Oc1cccc2ccc(C)nc12
InChIInChI=1S/C18H22BrNO/c1-4-18(5-2)15(19)11-16(18)21-14-8-6-7-13-10-9-12(3)20-17(13)14/h6-10,15-16H,4-5,11H2,1-3H3
InChIKeySWWYONKWXLPQRV-UHFFFAOYSA-N
XLogP5.26
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline?
The IUPAC name of 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline (CID 66343452) is 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline.
What is the SMILES notation for 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline?
The canonical SMILES for 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline is CCC1(CC)C(Br)CC1Oc1cccc2ccc(C)nc12.
What is the InChIKey of 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline?
The InChIKey is SWWYONKWXLPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-18(5-2)15(19)11-16(18)21-14-8-6-7-13-10-9-12(3)20-17(13)14/h6-10,15-16H,4-5,11H2,1-3H3.
What are the key properties of 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline?
8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline has a molecular weight of 348.28 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylquinoline is sourced from PubChem (CID 66343452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).