2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol

C12H16BrNO2 — CID 117461200

IUPAC2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol
SMILESCOc1cc(Br)c(C)c(C2(N)CCC2)c1O
InChIInChI=1S/C12H16BrNO2/c1-7-8(13)6-9(16-2)11(15)10(7)12(14)4-3-5-12/h6,15H,3-5,14H2,1-2H3
InChIKeyWVADIIAPGJSVEL-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.81
Rot. Bonds2

About 2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol

2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol (PubChem CID 117461200) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol.

Molecular Properties

Compound Name2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol
PubChem CID117461200
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol
SMILESCOc1cc(Br)c(C)c(C2(N)CCC2)c1O
InChIInChI=1S/C12H16BrNO2/c1-7-8(13)6-9(16-2)11(15)10(7)12(14)4-3-5-12/h6,15H,3-5,14H2,1-2H3
InChIKeyWVADIIAPGJSVEL-UHFFFAOYSA-N
XLogP2.81
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminocyclopropyl)-6-methoxy-3,4-dimethylphenol
CID 117296163
1-(6-bromo-3,4-dimethoxy-2-methylphenyl)cyclopentan-1-amine
CID 117499472
2-(1-aminocyclopentyl)-4-bromo-3-methyl-6-propan-2-ylphenol
CID 117497312
1-(5-bromo-2-methoxy-3,6-dimethylphenyl)cyclopentan-1-amine
CID 117480650
3-(1-aminocyclopropyl)-5-bromo-2-methoxy-4-methylphenol
CID 117432726
2-(1-aminocyclohexyl)-3-chloro-6-methoxy-4-methylphenol
CID 117427699
2-(1-aminocyclohexyl)-5-methoxy-3,6-dimethylphenol
CID 117377331
2-(1-aminocyclobutyl)-3-chloro-4-ethyl-6-methoxyphenol
CID 117392420
2-(1-aminocyclopropyl)-5-methoxy-3,6-dimethylphenol
CID 84779621
1-(3-bromo-2,5,6-trimethoxyphenyl)cyclopropan-1-amine
CID 117486233
4-(1-aminocyclohexyl)-3-bromo-2-methoxy-5-methylphenol
CID 117499856
2-(1-aminocyclopropyl)-3-chloro-4-fluoro-6-methoxyphenol
CID 117335343

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol?
The IUPAC name of 2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol (CID 117461200) is 2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol.
What is the SMILES notation for 2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol?
The canonical SMILES for 2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol is COc1cc(Br)c(C)c(C2(N)CCC2)c1O.
What is the InChIKey of 2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol?
The InChIKey is WVADIIAPGJSVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7-8(13)6-9(16-2)11(15)10(7)12(14)4-3-5-12/h6,15H,3-5,14H2,1-2H3.
What are the key properties of 2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol?
2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol has a molecular weight of 286.17 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol is sourced from PubChem (CID 117461200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).