2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol

C11H17NO3 — CID 96979742

IUPAC2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol
SMILESC[C@@H](NC(CO)CO)c1ccccc1O
InChIInChI=1S/C11H17NO3/c1-8(12-9(6-13)7-14)10-4-2-3-5-11(10)15/h2-5,8-9,12-15H,6-7H2,1H3/t8-/m1/s1
InChIKeyWTQAGGFRPKAGSZ-MRVPVSSYSA-N
MW211.26 g/mol
LogP0.40
Rot. Bonds5

About 2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol

2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol (PubChem CID 96979742) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol
PubChem CID96979742
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol
SMILESC[C@@H](NC(CO)CO)c1ccccc1O
InChIInChI=1S/C11H17NO3/c1-8(12-9(6-13)7-14)10-4-2-3-5-11(10)15/h2-5,8-9,12-15H,6-7H2,1H3/t8-/m1/s1
InChIKeyWTQAGGFRPKAGSZ-MRVPVSSYSA-N
XLogP0.40
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]phenol
CID 61240308
2-[1-[2-(trifluoromethyl)phenyl]ethylamino]propane-1,3-diol
CID 65310633
2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol
CID 115724144
2-[1-(2-hydroxyphenyl)ethylamino]propanoic acid
CID 61499506
2-[1-(2-methylphenyl)ethylamino]butan-1-ol
CID 43207147
(2R)-2-[[(1S)-1-(2-methylphenyl)ethyl]amino]butan-1-ol
CID 28724030
4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol
CID 63260759
4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol
CID 61245954
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
CID 104980904
(2S)-2-[1-(2-ethoxyphenyl)ethylamino]butan-1-ol
CID 104980453
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal
CID 25224466
4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
CID 104980959

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol (CID 96979742) is 2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol is C[C@@H](NC(CO)CO)c1ccccc1O.
What is the InChIKey of 2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol?
The InChIKey is WTQAGGFRPKAGSZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(12-9(6-13)7-14)10-4-2-3-5-11(10)15/h2-5,8-9,12-15H,6-7H2,1H3/t8-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol?
2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol has a molecular weight of 211.26 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol is sourced from PubChem (CID 96979742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).