3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde

C13H25NO2 — CID 63739908

IUPAC3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde
SMILESCCC(CC)N(C)CC1(C=O)CCCOC1
InChIInChI=1S/C13H25NO2/c1-4-12(5-2)14(3)9-13(10-15)7-6-8-16-11-13/h10,12H,4-9,11H2,1-3H3
InChIKeyXWRXWFORMUJPCM-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.10
Rot. Bonds6

About 3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde

3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde (PubChem CID 63739908) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde
PubChem CID63739908
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde
SMILESCCC(CC)N(C)CC1(C=O)CCCOC1
InChIInChI=1S/C13H25NO2/c1-4-12(5-2)14(3)9-13(10-15)7-6-8-16-11-13/h10,12H,4-9,11H2,1-3H3
InChIKeyXWRXWFORMUJPCM-UHFFFAOYSA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-methoxyethyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde
CID 63741331
3-[[methyl(propyl)amino]methyl]oxane-3-carbaldehyde
CID 63741857
3-propyloxane-3-carbaldehyde
CID 19814202
3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde
CID 62277191
3-[[cyclopropyl(propyl)amino]methyl]oxane-3-carbaldehyde
CID 63742033
3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]oxane-3-carbaldehyde
CID 63742041
3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]oxane-3-carbaldehyde
CID 63742040
3-(ethoxymethyl)oxane-3-carbaldehyde
CID 165444430
3-[[2-methoxyethyl(2-methylpropyl)amino]methyl]oxane-3-carbaldehyde
CID 63739741
3-[[butyl(methyl)amino]methyl]oxolane-3-carbaldehyde
CID 62276558
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]oxane-3-carbaldehyde
CID 55242231
3-(3-methylbut-2-enyl)oxane-3-carbaldehyde
CID 130640340

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde?
The IUPAC name of 3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde (CID 63739908) is 3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde.
What is the SMILES notation for 3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde?
The canonical SMILES for 3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde is CCC(CC)N(C)CC1(C=O)CCCOC1.
What is the InChIKey of 3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde?
The InChIKey is XWRXWFORMUJPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-12(5-2)14(3)9-13(10-15)7-6-8-16-11-13/h10,12H,4-9,11H2,1-3H3.
What are the key properties of 3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde?
3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde has a molecular weight of 227.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(pentan-3-yl)amino]methyl]oxane-3-carbaldehyde is sourced from PubChem (CID 63739908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).