2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol

C29H30N2O4 — CID 90644153

IUPAC2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
SMILESOCc1cc(C(O)CNCCc2ccc(Nc3ccc(Oc4ccccc4)cc3)cc2)ccc1O
InChIInChI=1S/C29H30N2O4/c32-20-23-18-22(8-15-28(23)33)29(34)19-30-17-16-21-6-9-24(10-7-21)31-25-11-13-27(14-12-25)35-26-4-2-1-3-5-26/h1-15,18,29-34H,16-17,19-20H2
InChIKeyXIJFQMBTGVIYNA-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.29
Rot. Bonds11

About 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol

2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol (PubChem CID 90644153) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
PubChem CID90644153
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
SMILESOCc1cc(C(O)CNCCc2ccc(Nc3ccc(Oc4ccccc4)cc3)cc2)ccc1O
InChIInChI=1S/C29H30N2O4/c32-20-23-18-22(8-15-28(23)33)29(34)19-30-17-16-21-6-9-24(10-7-21)31-25-11-13-27(14-12-25)35-26-4-2-1-3-5-26/h1-15,18,29-34H,16-17,19-20H2
InChIKeyXIJFQMBTGVIYNA-UHFFFAOYSA-N
XLogP5.29
TPSA93.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423
4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one
CID 59119441
4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 24880210
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 90644146
acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzonitrile
CID 69386305

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol (CID 90644153) is 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol is OCc1cc(C(O)CNCCc2ccc(Nc3ccc(Oc4ccccc4)cc3)cc2)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol?
The InChIKey is XIJFQMBTGVIYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c32-20-23-18-22(8-15-28(23)33)29(34)19-30-17-16-21-6-9-24(10-7-21)31-25-11-13-27(14-12-25)35-26-4-2-1-3-5-26/h1-15,18,29-34H,16-17,19-20H2.
What are the key properties of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol?
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol has a molecular weight of 470.57 g/mol, XLogP of 5.29, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol is sourced from PubChem (CID 90644153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).