5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol

C17H22N2O3 — CID 123133226

IUPAC5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
SMILESC[C@H](Cc1cccc(N)c1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H22N2O3/c1-11(5-12-3-2-4-14(18)6-12)19-10-17(22)13-7-15(20)9-16(21)8-13/h2-4,6-9,11,17,19-22H,5,10,18H2,1H3/t11-,17-/m1/s1
InChIKeyYSDUJIGQJOLYND-PIGZYNQJSA-N
MW302.37 g/mol
LogP1.93
Rot. Bonds6

About 5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol

5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol (PubChem CID 123133226) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
PubChem CID123133226
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
SMILESC[C@H](Cc1cccc(N)c1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H22N2O3/c1-11(5-12-3-2-4-14(18)6-12)19-10-17(22)13-7-15(20)9-16(21)8-13/h2-4,6-9,11,17,19-22H,5,10,18H2,1H3/t11-,17-/m1/s1
InChIKeyYSDUJIGQJOLYND-PIGZYNQJSA-N
XLogP1.93
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[1-(4-aminophenyl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,3-diol
CID 67537362
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
5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid
CID 67537373
5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 16736096
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67929030
N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide
CID 68837489
2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
CID 163913441
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67859728
(1R)-2-[[(2R)-1-(3-methylphenyl)propan-2-yl]amino]-1-phenylethanol
CID 54165466
5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol
CID 162551626
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-N-(2-naphthalen-1-ylethyl)benzamide
CID 68836499
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 68836829

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol?
The IUPAC name of 5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol (CID 123133226) is 5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol is C[C@H](Cc1cccc(N)c1)NC[C@@H](O)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol?
The InChIKey is YSDUJIGQJOLYND-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(5-12-3-2-4-14(18)6-12)19-10-17(22)13-7-15(20)9-16(21)8-13/h2-4,6-9,11,17,19-22H,5,10,18H2,1H3/t11-,17-/m1/s1.
What are the key properties of 5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol?
5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol has a molecular weight of 302.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol is sourced from PubChem (CID 123133226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).