ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol

C13H31NO3 — CID 144576606

IUPACethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol
SMILESCC.CC.CN1CCOCC1CC(CO)CO
InChIInChI=1S/C9H19NO3.2C2H6/c1-10-2-3-13-7-9(10)4-8(5-11)6-12;2*1-2/h8-9,11-12H,2-7H2,1H3;2*1-2H3
InChIKeyZWETYMHLOBNWHL-UHFFFAOYSA-N
MW249.39 g/mol
LogP1.36
Rot. Bonds4

About ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol

ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol (PubChem CID 144576606) has the molecular formula C13H31NO3 and a molecular weight of 249.39 g/mol. Its IUPAC name is ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Nameethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol
PubChem CID144576606
Molecular FormulaC13H31NO3
Molecular Weight249.39 g/mol
Exact Mass249.23
IUPAC Nameethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol
SMILESCC.CC.CN1CCOCC1CC(CO)CO
InChIInChI=1S/C9H19NO3.2C2H6/c1-10-2-3-13-7-9(10)4-8(5-11)6-12;2*1-2/h8-9,11-12H,2-7H2,1H3;2*1-2H3
InChIKeyZWETYMHLOBNWHL-UHFFFAOYSA-N
XLogP1.36
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-4-methylmorpholin-3-yl]methanol
CID 58666450
(3S)-3-ethyl-4-methylmorpholine
CID 130351596
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CID 155290392
2-(4-methylmorpholin-3-yl)ethanol
CID 69499703
[(3S)-4-methylmorpholin-3-yl]methanamine
CID 66577079
3-(fluoromethyl)-4-methylmorpholine
CID 83854278
(3R)-3-(2,2-dimethylpropyl)-4-methylmorpholine
CID 168851954
N-[(4-methylmorpholin-3-yl)methyl]acetamide
CID 10035059
ethane;N-methyl-3-(4-methylmorpholin-3-yl)propan-1-amine
CID 178086469
3-benzyl-4-methylmorpholine;ethane
CID 168940239
[(3R)-4-methylmorpholin-3-yl]methyl (2S)-2-aminobutanoate
CID 118119859
N-[(4-methylmorpholin-3-yl)methyl]propan-1-amine
CID 83100500

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol?
The IUPAC name of ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol (CID 144576606) is ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol.
What is the SMILES notation for ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol?
The canonical SMILES for ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol is CC.CC.CN1CCOCC1CC(CO)CO.
What is the InChIKey of ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol?
The InChIKey is ZWETYMHLOBNWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3.2C2H6/c1-10-2-3-13-7-9(10)4-8(5-11)6-12;2*1-2/h8-9,11-12H,2-7H2,1H3;2*1-2H3.
What are the key properties of ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol?
ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol has a molecular weight of 249.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(4-methylmorpholin-3-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 144576606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).