2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol

C9H19NO4 — CID 106658817

IUPAC2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol
SMILESCC1(C)OCC(NC(CO)CO)CO1
InChIInChI=1S/C9H19NO4/c1-9(2)13-5-8(6-14-9)10-7(3-11)4-12/h7-8,10-12H,3-6H2,1-2H3
InChIKeyGEZGLCGUXIQDRB-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.92
Rot. Bonds4

About 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol

2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol (PubChem CID 106658817) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol
PubChem CID106658817
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol
SMILESCC1(C)OCC(NC(CO)CO)CO1
InChIInChI=1S/C9H19NO4/c1-9(2)13-5-8(6-14-9)10-7(3-11)4-12/h7-8,10-12H,3-6H2,1-2H3
InChIKeyGEZGLCGUXIQDRB-UHFFFAOYSA-N
XLogP-0.92
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol (CID 106658817) is 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol is CC1(C)OCC(NC(CO)CO)CO1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol?
The InChIKey is GEZGLCGUXIQDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-9(2)13-5-8(6-14-9)10-7(3-11)4-12/h7-8,10-12H,3-6H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol?
2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol has a molecular weight of 205.25 g/mol, XLogP of -0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propane-1,3-diol is sourced from PubChem (CID 106658817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).