2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol

C13H19NO3 — CID 65310523

IUPAC2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol
SMILESOCC(CO)NC1CCCc2cc(O)ccc21
InChIInChI=1S/C13H19NO3/c15-7-10(8-16)14-13-3-1-2-9-6-11(17)4-5-12(9)13/h4-6,10,13-17H,1-3,7-8H2
InChIKeySPSYMQWXLZQESZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.71
Rot. Bonds4

About 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol

2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol (PubChem CID 65310523) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol
PubChem CID65310523
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol
SMILESOCC(CO)NC1CCCc2cc(O)ccc21
InChIInChI=1S/C13H19NO3/c15-7-10(8-16)14-13-3-1-2-9-6-11(17)4-5-12(9)13/h4-6,10,13-17H,1-3,7-8H2
InChIKeySPSYMQWXLZQESZ-UHFFFAOYSA-N
XLogP0.71
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol (CID 65310523) is 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol is OCC(CO)NC1CCCc2cc(O)ccc21.
What is the InChIKey of 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol?
The InChIKey is SPSYMQWXLZQESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-7-10(8-16)14-13-3-1-2-9-6-11(17)4-5-12(9)13/h4-6,10,13-17H,1-3,7-8H2.
What are the key properties of 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol?
2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol has a molecular weight of 237.30 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol is sourced from PubChem (CID 65310523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).