4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol

C25H30N2O4 — CID 57021929

IUPAC4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol
SMILESNC(Cc1ccc(NCC(O)c2ccccc2)cc1)CC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C25H30N2O4/c26-21(14-24(30)19-8-11-23(29)20(13-19)16-28)12-17-6-9-22(10-7-17)27-15-25(31)18-4-2-1-3-5-18/h1-11,13,21,24-25,27-31H,12,14-16,26H2
InChIKeyFXSDAYTUPLJBTG-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.02
Rot. Bonds10

About 4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol

4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol (PubChem CID 57021929) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol
PubChem CID57021929
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol
SMILESNC(Cc1ccc(NCC(O)c2ccccc2)cc1)CC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C25H30N2O4/c26-21(14-24(30)19-8-11-23(29)20(13-19)16-28)12-17-6-9-22(10-7-17)27-15-25(31)18-4-2-1-3-5-18/h1-11,13,21,24-25,27-31H,12,14-16,26H2
InChIKeyFXSDAYTUPLJBTG-UHFFFAOYSA-N
XLogP3.02
TPSA118.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
3-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanoic acid
CID 68977221
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
CID 90644153
[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
CID 71158727
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-hydroxyphenyl)methyl]acetamide
CID 68976805
4-(2-anilino-1-hydroxyethyl)phenol
CID 11701381
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505
3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid
CID 68976870

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol (CID 57021929) is 4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol is NC(Cc1ccc(NCC(O)c2ccccc2)cc1)CC(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol?
The InChIKey is FXSDAYTUPLJBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c26-21(14-24(30)19-8-11-23(29)20(13-19)16-28)12-17-6-9-22(10-7-17)27-15-25(31)18-4-2-1-3-5-18/h1-11,13,21,24-25,27-31H,12,14-16,26H2.
What are the key properties of 4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol?
4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol has a molecular weight of 422.53 g/mol, XLogP of 3.02, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 57021929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).