3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde

C12H23NO2 — CID 62276953

IUPAC3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde
SMILESCCCN(CC1(C=O)CCOC1)C(C)C
InChIInChI=1S/C12H23NO2/c1-4-6-13(11(2)3)8-12(9-14)5-7-15-10-12/h9,11H,4-8,10H2,1-3H3
InChIKeyJYGWTXYGWQYFFH-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.71
Rot. Bonds6

About 3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde

3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde (PubChem CID 62276953) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde
PubChem CID62276953
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde
SMILESCCCN(CC1(C=O)CCOC1)C(C)C
InChIInChI=1S/C12H23NO2/c1-4-6-13(11(2)3)8-12(9-14)5-7-15-10-12/h9,11H,4-8,10H2,1-3H3
InChIKeyJYGWTXYGWQYFFH-UHFFFAOYSA-N
XLogP1.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde (CID 62276953) is 3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde is CCCN(CC1(C=O)CCOC1)C(C)C.
What is the InChIKey of 3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde?
The InChIKey is JYGWTXYGWQYFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-13(11(2)3)8-12(9-14)5-7-15-10-12/h9,11H,4-8,10H2,1-3H3.
What are the key properties of 3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde?
3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde has a molecular weight of 213.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 62276953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).