(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol

C13H21NO3 — CID 15449406

IUPAC(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol
SMILESOCCC[C@@H](CO)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C13H21NO3/c15-8-4-7-12(9-16)14-13(10-17)11-5-2-1-3-6-11/h1-3,5-6,12-17H,4,7-10H2/t12-,13-/m0/s1
InChIKeyJAHFREQJCWJABB-STQMWFEESA-N
MW239.31 g/mol
LogP0.44
Rot. Bonds8

About (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol

(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol (PubChem CID 15449406) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol.

Molecular Properties

Compound Name(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol
PubChem CID15449406
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol
SMILESOCCC[C@@H](CO)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C13H21NO3/c15-8-4-7-12(9-16)14-13(10-17)11-5-2-1-3-6-11/h1-3,5-6,12-17H,4,7-10H2/t12-,13-/m0/s1
InChIKeyJAHFREQJCWJABB-STQMWFEESA-N
XLogP0.44
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol
CID 15449405
2-(heptan-4-ylamino)-2-phenylethanol
CID 55160187
(2R)-2-[[(1S)-1-phenylpropyl]amino]butan-1-ol
CID 28723478
(2S)-2-phenyl-2-(1-phenylbutylamino)ethanol
CID 103783978
4-[(2-hydroxy-1-phenylethyl)amino]butan-1-ol
CID 63183327
(2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol
CID 101125400
(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
CID 14041040
(4R)-4-[[(1S)-1-phenylethyl]amino]pentan-1-ol
CID 97051530
(2R)-2-phenyl-2-(1-phenylbutan-2-ylamino)ethanol
CID 103788766
(2R)-2-(heptan-2-ylamino)-2-phenylethanol
CID 103788664
2-(hydroxyamino)-2-phenylethanol
CID 12782000
(2R)-2-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]ethanol
CID 10946349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol?
The IUPAC name of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol (CID 15449406) is (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol.
What is the SMILES notation for (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol?
The canonical SMILES for (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol is OCCC[C@@H](CO)N[C@@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol?
The InChIKey is JAHFREQJCWJABB-STQMWFEESA-N. The full InChI is InChI=1S/C13H21NO3/c15-8-4-7-12(9-16)14-13(10-17)11-5-2-1-3-6-11/h1-3,5-6,12-17H,4,7-10H2/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol?
(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol has a molecular weight of 239.31 g/mol, XLogP of 0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol is sourced from PubChem (CID 15449406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).