4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol

C18H23NO4 — CID 165341747

IUPAC4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESCC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C18H23NO4/c1-12(8-13-2-5-16(21)6-3-13)19-10-18(23)14-4-7-17(22)15(9-14)11-20/h2-7,9,12,18-23H,8,10-11H2,1H3
InChIKeyRBPLCNGSLUJXCG-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.84
Rot. Bonds7

About 4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol

4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 165341747) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
PubChem CID165341747
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESCC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C18H23NO4/c1-12(8-13-2-5-16(21)6-3-13)19-10-18(23)14-4-7-17(22)15(9-14)11-20/h2-7,9,12,18-23H,8,10-11H2,1H3
InChIKeyRBPLCNGSLUJXCG-UHFFFAOYSA-N
XLogP1.84
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate
CID 58959795
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-hydroxyphenyl)methyl]acetamide
CID 68976805
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethyl]phenol
CID 10195165
3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid
CID 68976870
3-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanoic acid
CID 68977221
[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl] carbamate
CID 67530908
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 68975968
2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 11305469
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 90002784
N-[2-(4-ethylphenyl)ethyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11214010
4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 11546839
N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
CID 68878481

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol (CID 165341747) is 4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol is CC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is RBPLCNGSLUJXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(8-13-2-5-16(21)6-3-13)19-10-18(23)14-4-7-17(22)15(9-14)11-20/h2-7,9,12,18-23H,8,10-11H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol?
4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 317.39 g/mol, XLogP of 1.84, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 165341747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).