5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol

C17H21NO3 — CID 16736092

IUPAC5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESC[C@@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H21NO3/c1-12(7-13-5-3-2-4-6-13)18-11-17(21)14-8-15(19)10-16(20)9-14/h2-6,8-10,12,17-21H,7,11H2,1H3/t12-,17+/m0/s1
InChIKeyGGCAKMLDJKMBIK-YVEFUNNKSA-N
MW287.36 g/mol
LogP2.35
Rot. Bonds6

About 5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol

5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol (PubChem CID 16736092) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol
PubChem CID16736092
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESC[C@@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H21NO3/c1-12(7-13-5-3-2-4-6-13)18-11-17(21)14-8-15(19)10-16(20)9-14/h2-6,8-10,12,17-21H,7,11H2,1H3/t12-,17+/m0/s1
InChIKeyGGCAKMLDJKMBIK-YVEFUNNKSA-N
XLogP2.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol (CID 16736092) is 5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol is C[C@@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol?
The InChIKey is GGCAKMLDJKMBIK-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(7-13-5-3-2-4-6-13)18-11-17(21)14-8-15(19)10-16(20)9-14/h2-6,8-10,12,17-21H,7,11H2,1H3/t12-,17+/m0/s1.
What are the key properties of 5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol?
5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol has a molecular weight of 287.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 16736092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).