3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde

C13H25NO3 — CID 62277191

IUPAC3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde
SMILESCCC(CC)N(CCO)CC1(C=O)CCOC1
InChIInChI=1S/C13H25NO3/c1-3-12(4-2)14(6-7-15)9-13(10-16)5-8-17-11-13/h10,12,15H,3-9,11H2,1-2H3
InChIKeyNDRUNFJFUWMHPS-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.07
Rot. Bonds8

About 3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde

3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde (PubChem CID 62277191) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde
PubChem CID62277191
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde
SMILESCCC(CC)N(CCO)CC1(C=O)CCOC1
InChIInChI=1S/C13H25NO3/c1-3-12(4-2)14(6-7-15)9-13(10-16)5-8-17-11-13/h10,12,15H,3-9,11H2,1-2H3
InChIKeyNDRUNFJFUWMHPS-UHFFFAOYSA-N
XLogP1.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde (CID 62277191) is 3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde is CCC(CC)N(CCO)CC1(C=O)CCOC1.
What is the InChIKey of 3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde?
The InChIKey is NDRUNFJFUWMHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-12(4-2)14(6-7-15)9-13(10-16)5-8-17-11-13/h10,12,15H,3-9,11H2,1-2H3.
What are the key properties of 3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde?
3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde has a molecular weight of 243.35 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 62277191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).