2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal

C14H26N2O — CID 55158758

IUPAC2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal
SMILESCCC(C)(C=O)CN1CCC(N2CCCC2)C1
InChIInChI=1S/C14H26N2O/c1-3-14(2,12-17)11-15-9-6-13(10-15)16-7-4-5-8-16/h12-13H,3-11H2,1-2H3
InChIKeyAHPJMJVUUNYITM-UHFFFAOYSA-N
MW238.37 g/mol
LogP1.77
Rot. Bonds5

About 2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal

2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal (PubChem CID 55158758) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal.

Molecular Properties

Compound Name2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal
PubChem CID55158758
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal
SMILESCCC(C)(C=O)CN1CCC(N2CCCC2)C1
InChIInChI=1S/C14H26N2O/c1-3-14(2,12-17)11-15-9-6-13(10-15)16-7-4-5-8-16/h12-13H,3-11H2,1-2H3
InChIKeyAHPJMJVUUNYITM-UHFFFAOYSA-N
XLogP1.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-ylmethyl)-2-methylbutanal
CID 62276365
3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 175318874
2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal
CID 114800024
2-amino-2-methyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanenitrile
CID 63165465
N-tert-butyl-2,2-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-amine
CID 63168780
2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-2-methylbutanal
CID 62278515
ethyl 2-methyl-2-(methylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoate
CID 63165779
2-methyl-2-(propylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-ol
CID 64789657
N,3,3-trimethyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)butan-2-amine
CID 66453022
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)pentan-3-ol
CID 115919450
2-methyl-2-[(3-methylpyrrolidin-1-yl)methyl]pentanal
CID 62278121
2-methyl-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]butanoic acid
CID 63171249

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal?
The IUPAC name of 2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal (CID 55158758) is 2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal.
What is the SMILES notation for 2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal?
The canonical SMILES for 2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal is CCC(C)(C=O)CN1CCC(N2CCCC2)C1.
What is the InChIKey of 2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal?
The InChIKey is AHPJMJVUUNYITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-3-14(2,12-17)11-15-9-6-13(10-15)16-7-4-5-8-16/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal?
2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal has a molecular weight of 238.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal is sourced from PubChem (CID 55158758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).