4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol

C18H23NO3 — CID 688441

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IUPAC4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol
SMILESC[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1
InChIKeyJRWZLRBJNMZMFE-ZDUSSCGKSA-N
MW301.39 g/mol
LogP2.96
Rot. Bonds7

About 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol

4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol (PubChem CID 688441) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol
PubChem CID688441
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol
SMILESC[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1
InChIKeyJRWZLRBJNMZMFE-ZDUSSCGKSA-N
XLogP2.96
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol (CID 688441) is 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol is C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol?
The InChIKey is JRWZLRBJNMZMFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol?
4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol has a molecular weight of 301.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 688441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).