4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde

C11H21NO4 — CID 62391102

IUPAC4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde
SMILESO=CC1(CN(CCO)CCO)CCOCC1
InChIInChI=1S/C11H21NO4/c13-5-3-12(4-6-14)9-11(10-15)1-7-16-8-2-11/h10,13-14H,1-9H2
InChIKeyVWBRMOBZVBKJGV-UHFFFAOYSA-N
MW231.29 g/mol
LogP-0.73
Rot. Bonds7

About 4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde

4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde (PubChem CID 62391102) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde
PubChem CID62391102
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde
SMILESO=CC1(CN(CCO)CCO)CCOCC1
InChIInChI=1S/C11H21NO4/c13-5-3-12(4-6-14)9-11(10-15)1-7-16-8-2-11/h10,13-14H,1-9H2
InChIKeyVWBRMOBZVBKJGV-UHFFFAOYSA-N
XLogP-0.73
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde
CID 107486398
3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]oxolane-3-carbaldehyde
CID 107486422
3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]oxolane-3-carbaldehyde
CID 62277416
4-[[2-ethoxyethyl(ethyl)amino]methyl]oxane-4-carbaldehyde
CID 63692111
4-[[methyl(propyl)amino]methyl]oxane-4-carbaldehyde
CID 62391267
3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]oxolane-3-carbaldehyde
CID 62277191
4-[[cyclopropyl(ethyl)amino]methyl]oxane-4-carbaldehyde
CID 62391098
4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde
CID 62390393
1-[[cyclopentyl(2-hydroxyethyl)amino]methyl]cyclopentane-1-carbaldehyde
CID 62276243
4-[[cyclopropylmethyl(methyl)amino]methyl]oxane-4-carbaldehyde
CID 62390920
4-[[(2-hydroxycyclohexyl)-methylamino]methyl]oxane-4-carbaldehyde
CID 102636939
1-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]cyclopentane-1-carbaldehyde
CID 114953386

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde (CID 62391102) is 4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde is O=CC1(CN(CCO)CCO)CCOCC1.
What is the InChIKey of 4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde?
The InChIKey is VWBRMOBZVBKJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c13-5-3-12(4-6-14)9-11(10-15)1-7-16-8-2-11/h10,13-14H,1-9H2.
What are the key properties of 4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde?
4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde has a molecular weight of 231.29 g/mol, XLogP of -0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-hydroxyethyl)amino]methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 62391102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).