2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol

C25H29NO3 — CID 102020240

IUPAC2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol
SMILESCOc1ccc(N(Cc2cc(C)cc(C)c2O)Cc2cc(C)cc(C)c2O)cc1
InChIInChI=1S/C25H29NO3/c1-16-10-18(3)24(27)20(12-16)14-26(22-6-8-23(29-5)9-7-22)15-21-13-17(2)11-19(4)25(21)28/h6-13,27-28H,14-15H2,1-5H3
InChIKeyBQLIDSYDMIXCOP-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.55
Rot. Bonds6

About 2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol

2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol (PubChem CID 102020240) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol
PubChem CID102020240
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol
SMILESCOc1ccc(N(Cc2cc(C)cc(C)c2O)Cc2cc(C)cc(C)c2O)cc1
InChIInChI=1S/C25H29NO3/c1-16-10-18(3)24(27)20(12-16)14-26(22-6-8-23(29-5)9-7-22)15-21-13-17(2)11-19(4)25(21)28/h6-13,27-28H,14-15H2,1-5H3
InChIKeyBQLIDSYDMIXCOP-UHFFFAOYSA-N
XLogP5.55
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol 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-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol?
The IUPAC name of 2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol (CID 102020240) is 2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol is COc1ccc(N(Cc2cc(C)cc(C)c2O)Cc2cc(C)cc(C)c2O)cc1.
What is the InChIKey of 2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol?
The InChIKey is BQLIDSYDMIXCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-16-10-18(3)24(27)20(12-16)14-26(22-6-8-23(29-5)9-7-22)15-21-13-17(2)11-19(4)25(21)28/h6-13,27-28H,14-15H2,1-5H3.
What are the key properties of 2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol?
2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol has a molecular weight of 391.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4-methoxyanilino]methyl]-4,6-dimethylphenol is sourced from PubChem (CID 102020240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).