2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol

C20H25NO2 — CID 5185189

IUPAC2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol
SMILESCOc1ccc(CNc2ccc(C3CCCCC3)cc2)c(O)c1
InChIInChI=1S/C20H25NO2/c1-23-19-12-9-17(20(22)13-19)14-21-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h7-13,15,21-22H,2-6,14H2,1H3
InChIKeyRUQFEMJLVZYEGZ-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.06
Rot. Bonds5

About 2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol

2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol (PubChem CID 5185189) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol
PubChem CID5185189
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol
SMILESCOc1ccc(CNc2ccc(C3CCCCC3)cc2)c(O)c1
InChIInChI=1S/C20H25NO2/c1-23-19-12-9-17(20(22)13-19)14-21-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h7-13,15,21-22H,2-6,14H2,1H3
InChIKeyRUQFEMJLVZYEGZ-UHFFFAOYSA-N
XLogP5.06
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol?
The IUPAC name of 2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol (CID 5185189) is 2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol?
The canonical SMILES for 2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol is COc1ccc(CNc2ccc(C3CCCCC3)cc2)c(O)c1.
What is the InChIKey of 2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol?
The InChIKey is RUQFEMJLVZYEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-23-19-12-9-17(20(22)13-19)14-21-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h7-13,15,21-22H,2-6,14H2,1H3.
What are the key properties of 2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol?
2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol has a molecular weight of 311.43 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexylanilino)methyl]-5-methoxyphenol is sourced from PubChem (CID 5185189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).