3-[2-hydroxyethyl(methyl)amino]propanal

C6H13NO2 — CID 63040730

IUPAC3-[2-hydroxyethyl(methyl)amino]propanal
SMILESCN(CCO)CCC=O
InChIInChI=1S/C6H13NO2/c1-7(4-6-9)3-2-5-8/h5,9H,2-4,6H2,1H3
InChIKeyJNAQTVFIGWTXLS-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.50
Rot. Bonds5

About 3-[2-hydroxyethyl(methyl)amino]propanal

3-[2-hydroxyethyl(methyl)amino]propanal (PubChem CID 63040730) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]propanal.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]propanal
PubChem CID63040730
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name3-[2-hydroxyethyl(methyl)amino]propanal
SMILESCN(CCO)CCC=O
InChIInChI=1S/C6H13NO2/c1-7(4-6-9)3-2-5-8/h5,9H,2-4,6H2,1H3
InChIKeyJNAQTVFIGWTXLS-UHFFFAOYSA-N
XLogP-0.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
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-[2-hydroxyethyl(methyl)amino]propanal?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]propanal (CID 63040730) is 3-[2-hydroxyethyl(methyl)amino]propanal.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]propanal?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]propanal is CN(CCO)CCC=O.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]propanal?
The InChIKey is JNAQTVFIGWTXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-7(4-6-9)3-2-5-8/h5,9H,2-4,6H2,1H3.
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]propanal?
3-[2-hydroxyethyl(methyl)amino]propanal has a molecular weight of 131.18 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]propanal is sourced from PubChem (CID 63040730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).