2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol

C23H25NO — CID 122182730

IUPAC2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol
SMILESCC(C)(C)c1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1
InChIInChI=1S/C23H25NO/c1-23(2,3)20-12-8-17(9-13-20)18-10-14-21(15-11-18)24-16-19-6-4-5-7-22(19)25/h4-15,24-25H,16H2,1-3H3
InChIKeyWQJYMCZSDOMDKP-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.97
Rot. Bonds4

About 2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol

2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol (PubChem CID 122182730) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol
PubChem CID122182730
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol
SMILESCC(C)(C)c1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1
InChIInChI=1S/C23H25NO/c1-23(2,3)20-12-8-17(9-13-20)18-10-14-21(15-11-18)24-16-19-6-4-5-7-22(19)25/h4-15,24-25H,16H2,1-3H3
InChIKeyWQJYMCZSDOMDKP-UHFFFAOYSA-N
XLogP5.97
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.97
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol?
The IUPAC name of 2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol (CID 122182730) is 2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol.
What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol?
The canonical SMILES for 2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol is CC(C)(C)c1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1.
What is the InChIKey of 2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol?
The InChIKey is WQJYMCZSDOMDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO/c1-23(2,3)20-12-8-17(9-13-20)18-10-14-21(15-11-18)24-16-19-6-4-5-7-22(19)25/h4-15,24-25H,16H2,1-3H3.
What are the key properties of 2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol?
2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol has a molecular weight of 331.46 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-tert-butylphenyl)anilino]methyl]phenol is sourced from PubChem (CID 122182730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).