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

C12H23NO3 — CID 62276798

IUPAC3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde
SMILESCCCCN(CCO)CC1(C=O)CCOC1
InChIInChI=1S/C12H23NO3/c1-2-3-5-13(6-7-14)9-12(10-15)4-8-16-11-12/h10,14H,2-9,11H2,1H3
InChIKeyRBPODWOGSAJDPN-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.69
Rot. Bonds8

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

3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde (PubChem CID 62276798) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde
PubChem CID62276798
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde
SMILESCCCCN(CCO)CC1(C=O)CCOC1
InChIInChI=1S/C12H23NO3/c1-2-3-5-13(6-7-14)9-12(10-15)4-8-16-11-12/h10,14H,2-9,11H2,1H3
InChIKeyRBPODWOGSAJDPN-UHFFFAOYSA-N
XLogP0.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.69
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-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde (CID 62276798) is 3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde is CCCCN(CCO)CC1(C=O)CCOC1.
What is the InChIKey of 3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde?
The InChIKey is RBPODWOGSAJDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-3-5-13(6-7-14)9-12(10-15)4-8-16-11-12/h10,14H,2-9,11H2,1H3.
What are the key properties of 3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde?
3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde has a molecular weight of 229.32 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 62276798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).