2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane

C32H42N2O3 — CID 142216385

IUPAC2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane
SMILESCC.CC.CC.Oc1ccc(Oc2ccc(O)c(CNc3ccccc3)c2)cc1CNc1ccccc1
InChIInChI=1S/C26H24N2O3.3C2H6/c29-25-13-11-23(15-19(25)17-27-21-7-3-1-4-8-21)31-24-12-14-26(30)20(16-24)18-28-22-9-5-2-6-10-22;3*1-2/h1-16,27-30H,17-18H2;3*1-2H3
InChIKeyMOWIRPPFFMDCEG-UHFFFAOYSA-N
MW502.70 g/mol
LogP9.19
Rot. Bonds8

About 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane

2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane (PubChem CID 142216385) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane.

Molecular Properties

Compound Name2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane
PubChem CID142216385
Molecular FormulaC32H42N2O3
Molecular Weight502.70 g/mol
Exact Mass502.32
IUPAC Name2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane
SMILESCC.CC.CC.Oc1ccc(Oc2ccc(O)c(CNc3ccccc3)c2)cc1CNc1ccccc1
InChIInChI=1S/C26H24N2O3.3C2H6/c29-25-13-11-23(15-19(25)17-27-21-7-3-1-4-8-21)31-24-12-14-26(30)20(16-24)18-28-22-9-5-2-6-10-22;3*1-2/h1-16,27-30H,17-18H2;3*1-2H3
InChIKeyMOWIRPPFFMDCEG-UHFFFAOYSA-N
XLogP9.19
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 59.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol
CID 165155700
2-[2-(methylamino)ethyl]-4-phenoxyphenol
CID 82552120
4-[(2-hydroxy-5-methoxyphenyl)methylamino]benzamide
CID 28614468
4-bromo-2-[(4-phenylmethoxyanilino)methyl]phenol
CID 51047282
2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
[4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]urea
CID 43744824
2,6-dichloro-4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenol
CID 107678999
4-methoxy-2-[(3-nitroanilino)methyl]phenol
CID 43717902
2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile
CID 63323564
2-[(2-ethylanilino)methyl]-4-methoxyphenol
CID 28617814
2-[(3-fluoroanilino)methyl]-4-methylphenol
CID 63323256
4-methyl-2-[[3-(2-methylpropoxy)anilino]methyl]phenol
CID 63325074

Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane?
The IUPAC name of 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane (CID 142216385) is 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane.
What is the SMILES notation for 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane?
The canonical SMILES for 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane is CC.CC.CC.Oc1ccc(Oc2ccc(O)c(CNc3ccccc3)c2)cc1CNc1ccccc1.
What is the InChIKey of 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane?
The InChIKey is MOWIRPPFFMDCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3.3C2H6/c29-25-13-11-23(15-19(25)17-27-21-7-3-1-4-8-21)31-24-12-14-26(30)20(16-24)18-28-22-9-5-2-6-10-22;3*1-2/h1-16,27-30H,17-18H2;3*1-2H3.
What are the key properties of 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane?
2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane has a molecular weight of 502.70 g/mol, XLogP of 9.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenoxy]phenol;ethane is sourced from PubChem (CID 142216385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).