2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol

C15H22BrNO — CID 117114628

IUPAC2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol
SMILESCc1c(C)c(Br)c(C)c(C2(N)CCCCC2)c1O
InChIInChI=1S/C15H22BrNO/c1-9-10(2)14(18)12(11(3)13(9)16)15(17)7-5-4-6-8-15/h18H,4-8,17H2,1-3H3
InChIKeyZWCBROXWCHHBDB-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.20
Rot. Bonds1

About 2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol

2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol (PubChem CID 117114628) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol.

Molecular Properties

Compound Name2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol
PubChem CID117114628
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol
SMILESCc1c(C)c(Br)c(C)c(C2(N)CCCCC2)c1O
InChIInChI=1S/C15H22BrNO/c1-9-10(2)14(18)12(11(3)13(9)16)15(17)7-5-4-6-8-15/h18H,4-8,17H2,1-3H3
InChIKeyZWCBROXWCHHBDB-UHFFFAOYSA-N
XLogP4.20
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid
CID 117114036
2-[1-(aminomethyl)cyclopropyl]-4-bromo-3,5,6-trimethylphenol
CID 117112194
2-(1-aminocyclopentyl)-3,5,6-trimethylphenol
CID 117112800
1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114294
2-(1-aminocyclopentyl)-4-bromo-3-methyl-6-propan-2-ylphenol
CID 117497312
2-(1-aminocyclopentyl)-6-chloro-3,4-dimethylphenol
CID 117352045
2-(1-aminocyclohexyl)-5-methoxy-3,6-dimethylphenol
CID 117377331
2-(1-aminocyclohexyl)-4-chloro-6-fluoro-3-methylphenol
CID 117397935
1-(2-bromo-6-fluoro-3-methylphenyl)cyclohexan-1-amine
CID 117461280
2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol
CID 117461200
4-(1-aminocyclohexyl)-2,3,6-trimethylphenol
CID 117114619
4-(1-aminocyclohexyl)-2,3,5-trimethylphenol
CID 117114620

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol?
The IUPAC name of 2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol (CID 117114628) is 2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol.
What is the SMILES notation for 2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol?
The canonical SMILES for 2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol is Cc1c(C)c(Br)c(C)c(C2(N)CCCCC2)c1O.
What is the InChIKey of 2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol?
The InChIKey is ZWCBROXWCHHBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-9-10(2)14(18)12(11(3)13(9)16)15(17)7-5-4-6-8-15/h18H,4-8,17H2,1-3H3.
What are the key properties of 2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol?
2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol has a molecular weight of 312.25 g/mol, XLogP of 4.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclohexyl)-4-bromo-3,5,6-trimethylphenol is sourced from PubChem (CID 117114628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).