2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol

C21H21NO2 — CID 122182736

IUPAC2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol
SMILESCCOc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1
InChIInChI=1S/C21H21NO2/c1-2-24-20-13-9-17(10-14-20)16-7-11-19(12-8-16)22-15-18-5-3-4-6-21(18)23/h3-14,22-23H,2,15H2,1H3
InChIKeyKKECWNWBDGRNHG-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.07
Rot. Bonds6

About 2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol

2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol (PubChem CID 122182736) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol
PubChem CID122182736
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol
SMILESCCOc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1
InChIInChI=1S/C21H21NO2/c1-2-24-20-13-9-17(10-14-20)16-7-11-19(12-8-16)22-15-18-5-3-4-6-21(18)23/h3-14,22-23H,2,15H2,1H3
InChIKeyKKECWNWBDGRNHG-UHFFFAOYSA-N
XLogP5.07
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol 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-[[4-(4-ethoxyphenyl)anilino]methyl]phenol?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol (CID 122182736) is 2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol is CCOc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol?
The InChIKey is KKECWNWBDGRNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-2-24-20-13-9-17(10-14-20)16-7-11-19(12-8-16)22-15-18-5-3-4-6-21(18)23/h3-14,22-23H,2,15H2,1H3.
What are the key properties of 2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol?
2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol has a molecular weight of 319.40 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)anilino]methyl]phenol is sourced from PubChem (CID 122182736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).