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'}

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Related Compounds

4-(((2-(Benzyloxy)phenyl)methyl)amino)phenol
CID 833990
Phenol, p-(dibenzylamino)-
CID 81978
2-(((4-Methoxyphenyl)amino)methyl)phenol
CID 269972
1-((4-Methoxyanilino)methyl)-2-naphthol
CID 240945
4-((4-Methoxyphenyl)diazenyl)-2-methyl-6-(piperidin-1-ylmethyl)phenol
CID 2801983
4-[1-Hydroxy-2-[2-[4-(4-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10287658
4-(N-benzyl-4-hydroxyanilino)phenol
CID 44580307
4-[(4-hydroxy-N-(4-hydroxyphenyl)anilino)methyl]phenol
CID 44580308
4-{[4-(Benzyloxy)benzyl]amino}phenol
CID 833994
Alpha-(4-methoxyanilino)-P-cresol
CID 5060491
Alpha-(P-phenetidino)-O-cresol
CID 853654
4-Tert-butyl-2-(((5-tert-butyl-2-hydroxybenzyl)anilino)methyl)phenol
CID 241399

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).