2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol

C25H32N2O3 — CID 163939922

IUPAC2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol
SMILESOCc1cc(C(O)CNCCC2C=CC(NCCc3ccccc3)=CC2)ccc1O
InChIInChI=1S/C25H32N2O3/c28-18-22-16-21(8-11-24(22)29)25(30)17-26-14-12-20-6-9-23(10-7-20)27-15-13-19-4-2-1-3-5-19/h1-6,8-11,16,20,25-30H,7,12-15,17-18H2
InChIKeyRQCXSTIUATVBTO-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.19
Rot. Bonds11

About 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol

2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol (PubChem CID 163939922) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol
PubChem CID163939922
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol
SMILESOCc1cc(C(O)CNCCC2C=CC(NCCc3ccccc3)=CC2)ccc1O
InChIInChI=1S/C25H32N2O3/c28-18-22-16-21(8-11-24(22)29)25(30)17-26-14-12-20-6-9-23(10-7-20)27-15-13-19-4-2-1-3-5-19/h1-6,8-11,16,20,25-30H,7,12-15,17-18H2
InChIKeyRQCXSTIUATVBTO-UHFFFAOYSA-N
XLogP3.19
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
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-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 90644146
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
CID 90644153
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
4-[2-[[1,1-dideuterio-6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59142201
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 146566102
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid
CID 23352677
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol (CID 163939922) is 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol is OCc1cc(C(O)CNCCC2C=CC(NCCc3ccccc3)=CC2)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol?
The InChIKey is RQCXSTIUATVBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c28-18-22-16-21(8-11-24(22)29)25(30)17-26-14-12-20-6-9-23(10-7-20)27-15-13-19-4-2-1-3-5-19/h1-6,8-11,16,20,25-30H,7,12-15,17-18H2.
What are the key properties of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol?
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol has a molecular weight of 408.54 g/mol, XLogP of 3.19, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(2-phenylethylamino)cyclohexa-2,4-dien-1-yl]ethylamino]ethyl]phenol is sourced from PubChem (CID 163939922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).