3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde

C12H23NO4 — CID 63742040

IUPAC3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde
SMILESCOCC(O)CN(C)CC1(C=O)CCCOC1
InChIInChI=1S/C12H23NO4/c1-13(6-11(15)7-16-2)8-12(9-14)4-3-5-17-10-12/h9,11,15H,3-8,10H2,1-2H3
InChIKeyIBAQGUUDTMOMBL-UHFFFAOYSA-N
MW245.32 g/mol
LogP-0.08
Rot. Bonds7

About 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde

3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde (PubChem CID 63742040) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde
PubChem CID63742040
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde
SMILESCOCC(O)CN(C)CC1(C=O)CCCOC1
InChIInChI=1S/C12H23NO4/c1-13(6-11(15)7-16-2)8-12(9-14)4-3-5-17-10-12/h9,11,15H,3-8,10H2,1-2H3
InChIKeyIBAQGUUDTMOMBL-UHFFFAOYSA-N
XLogP-0.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde?
The IUPAC name of 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde (CID 63742040) is 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde.
What is the SMILES notation for 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde?
The canonical SMILES for 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde is COCC(O)CN(C)CC1(C=O)CCCOC1.
What is the InChIKey of 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde?
The InChIKey is IBAQGUUDTMOMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-13(6-11(15)7-16-2)8-12(9-14)4-3-5-17-10-12/h9,11,15H,3-8,10H2,1-2H3.
What are the key properties of 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde?
3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde has a molecular weight of 245.32 g/mol, XLogP of -0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde is sourced from PubChem (CID 63742040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).