3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde

C12H23NO3 — CID 63742041

IUPAC3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde
SMILESCC(C)N(CCO)CC1(C=O)CCCOC1
InChIInChI=1S/C12H23NO3/c1-11(2)13(5-6-14)8-12(9-15)4-3-7-16-10-12/h9,11,14H,3-8,10H2,1-2H3
InChIKeyMBSUJMCKSMNMCU-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.68
Rot. Bonds6

About 3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde

3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde (PubChem CID 63742041) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde
PubChem CID63742041
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde
SMILESCC(C)N(CCO)CC1(C=O)CCCOC1
InChIInChI=1S/C12H23NO3/c1-11(2)13(5-6-14)8-12(9-15)4-3-7-16-10-12/h9,11,14H,3-8,10H2,1-2H3
InChIKeyMBSUJMCKSMNMCU-UHFFFAOYSA-N
XLogP0.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde
CID 62276953
3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde
CID 62277191
3-[[2-methoxyethyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde
CID 63741331
3-[[methyl(propyl)amino]methyl]oxane-3-carbaldehyde
CID 63741857
3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde
CID 63739908
3-[[2-methoxyethyl(2-methylpropyl)amino]methyl]oxane-3-carbaldehyde
CID 63739741
3-[[cyclopropyl(propyl)amino]methyl]oxane-3-carbaldehyde
CID 63742033
3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde
CID 63742040
3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde
CID 62277416
3-propyloxane-3-carbaldehyde
CID 19814202
3-(3-methylbut-2-enyl)oxane-3-carbaldehyde
CID 130640340
1-[[2-methylpropyl(propan-2-yl)amino]methyl]cyclopentane-1-carbaldehyde
CID 62276078

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde?
The IUPAC name of 3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde (CID 63742041) is 3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde.
What is the SMILES notation for 3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde?
The canonical SMILES for 3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde is CC(C)N(CCO)CC1(C=O)CCCOC1.
What is the InChIKey of 3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde?
The InChIKey is MBSUJMCKSMNMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2)13(5-6-14)8-12(9-15)4-3-7-16-10-12/h9,11,14H,3-8,10H2,1-2H3.
What are the key properties of 3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde?
3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde has a molecular weight of 229.32 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde is sourced from PubChem (CID 63742041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).