2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol

C21H24FN3O — CID 16677802

IUPAC2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(CCCn2ccnc2)Cc2ccccc2F)c1
InChIInChI=1S/C21H24FN3O/c1-17-7-8-21(26)19(13-17)15-25(11-4-10-24-12-9-23-16-24)14-18-5-2-3-6-20(18)22/h2-3,5-9,12-13,16,26H,4,10-11,14-15H2,1H3
InChIKeyRYECEHSTRJOKRF-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.13
Rot. Bonds8

About 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol

2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol (PubChem CID 16677802) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol
PubChem CID16677802
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(CCCn2ccnc2)Cc2ccccc2F)c1
InChIInChI=1S/C21H24FN3O/c1-17-7-8-21(26)19(13-17)15-25(11-4-10-24-12-9-23-16-24)14-18-5-2-3-6-20(18)22/h2-3,5-9,12-13,16,26H,4,10-11,14-15H2,1H3
InChIKeyRYECEHSTRJOKRF-UHFFFAOYSA-N
XLogP4.13
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol (CID 16677802) is 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol is Cc1ccc(O)c(CN(CCCn2ccnc2)Cc2ccccc2F)c1.
What is the InChIKey of 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol?
The InChIKey is RYECEHSTRJOKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-17-7-8-21(26)19(13-17)15-25(11-4-10-24-12-9-23-16-24)14-18-5-2-3-6-20(18)22/h2-3,5-9,12-13,16,26H,4,10-11,14-15H2,1H3.
What are the key properties of 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol?
2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol has a molecular weight of 353.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 16677802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).