2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol

C13H29NO3 — CID 63616990

IUPAC2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol
SMILESCCOC(CN(CCO)C(CC)CC)OCC
InChIInChI=1S/C13H29NO3/c1-5-12(6-2)14(9-10-15)11-13(16-7-3)17-8-4/h12-13,15H,5-11H2,1-4H3
InChIKeyGBGDBGUQTIKBJR-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.87
Rot. Bonds11

About 2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol

2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol (PubChem CID 63616990) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol.

Molecular Properties

Compound Name2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol
PubChem CID63616990
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Name2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol
SMILESCCOC(CN(CCO)C(CC)CC)OCC
InChIInChI=1S/C13H29NO3/c1-5-12(6-2)14(9-10-15)11-13(16-7-3)17-8-4/h12-13,15H,5-11H2,1-4H3
InChIKeyGBGDBGUQTIKBJR-UHFFFAOYSA-N
XLogP1.87
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol?
The IUPAC name of 2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol (CID 63616990) is 2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol.
What is the SMILES notation for 2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol?
The canonical SMILES for 2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol is CCOC(CN(CCO)C(CC)CC)OCC.
What is the InChIKey of 2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol?
The InChIKey is GBGDBGUQTIKBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3/c1-5-12(6-2)14(9-10-15)11-13(16-7-3)17-8-4/h12-13,15H,5-11H2,1-4H3.
What are the key properties of 2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol?
2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol has a molecular weight of 247.38 g/mol, XLogP of 1.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-diethoxyethyl(pentan-3-yl)amino]ethanol is sourced from PubChem (CID 63616990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).