2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal

C12H23NO2 — CID 114800024

IUPAC2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal
SMILESCCC(C)(C=O)CN1CCC(CCO)C1
InChIInChI=1S/C12H23NO2/c1-3-12(2,10-15)9-13-6-4-11(8-13)5-7-14/h10-11,14H,3-9H2,1-2H3
InChIKeyGJQYDWQRXCUCPJ-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.31
Rot. Bonds6

About 2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal

2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal (PubChem CID 114800024) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal.

Molecular Properties

Compound Name2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal
PubChem CID114800024
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal
SMILESCCC(C)(C=O)CN1CCC(CCO)C1
InChIInChI=1S/C12H23NO2/c1-3-12(2,10-15)9-13-6-4-11(8-13)5-7-14/h10-11,14H,3-9H2,1-2H3
InChIKeyGJQYDWQRXCUCPJ-UHFFFAOYSA-N
XLogP1.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2,2-dimethylpropanal
CID 114800023
2-[1-[2-(aminomethyl)-2-ethylbutyl]pyrrolidin-3-yl]ethanol
CID 114800154
2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-2-methylbutanal
CID 62278515
2-[1-(3-amino-2,2-dimethylpropyl)pyrrolidin-3-yl]ethanol
CID 114800052
2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal
CID 55158758
2-[1-[3-(tert-butylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]ethanol
CID 114800051
2-ethyl-2-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]butan-1-ol
CID 107229026
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methylbutan-2-ol
CID 115679530
2-(azepan-1-ylmethyl)-2-methylbutanal
CID 62276365
2-[1-(2-cyclopropylethyl)pyrrolidin-3-yl]ethanol
CID 115665613
2-[(4-ethylpiperidin-1-yl)methyl]-2-methylpentanal
CID 62277215
2-[1-(2-ethylbutyl)pyrrolidin-3-yl]ethanol
CID 115875415

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal?
The IUPAC name of 2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal (CID 114800024) is 2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal.
What is the SMILES notation for 2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal?
The canonical SMILES for 2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal is CCC(C)(C=O)CN1CCC(CCO)C1.
What is the InChIKey of 2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal?
The InChIKey is GJQYDWQRXCUCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-12(2,10-15)9-13-6-4-11(8-13)5-7-14/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal?
2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal has a molecular weight of 213.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal is sourced from PubChem (CID 114800024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).