2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol

C13H27NO2 — CID 104550734

IUPAC2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol
SMILESCCCC1(CCC)CN(C(C)(CO)CO)C1
InChIInChI=1S/C13H27NO2/c1-4-6-13(7-5-2)8-14(9-13)12(3,10-15)11-16/h15-16H,4-11H2,1-3H3
InChIKeyOYYAKJZNGSIMMY-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.63
Rot. Bonds7

About 2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol

2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol (PubChem CID 104550734) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol
PubChem CID104550734
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol
SMILESCCCC1(CCC)CN(C(C)(CO)CO)C1
InChIInChI=1S/C13H27NO2/c1-4-6-13(7-5-2)8-14(9-13)12(3,10-15)11-16/h15-16H,4-11H2,1-3H3
InChIKeyOYYAKJZNGSIMMY-UHFFFAOYSA-N
XLogP1.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol?
The IUPAC name of 2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol (CID 104550734) is 2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol is CCCC1(CCC)CN(C(C)(CO)CO)C1.
What is the InChIKey of 2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol?
The InChIKey is OYYAKJZNGSIMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-6-13(7-5-2)8-14(9-13)12(3,10-15)11-16/h15-16H,4-11H2,1-3H3.
What are the key properties of 2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol?
2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol has a molecular weight of 229.36 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dipropylazetidin-1-yl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 104550734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).