3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal

C11H21NO — CID 79183438

IUPAC3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal
SMILESCC1CN(CC(C)(C)C=O)CC1C
InChIInChI=1S/C11H21NO/c1-9-5-12(6-10(9)2)7-11(3,4)8-13/h8-10H,5-7H2,1-4H3
InChIKeyKJKHOKJATHWZKI-UHFFFAOYSA-N
MW183.30 g/mol
LogP1.80
Rot. Bonds3

About 3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal

3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal (PubChem CID 79183438) has the molecular formula C11H21NO and a molecular weight of 183.30 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal
PubChem CID79183438
Molecular FormulaC11H21NO
Molecular Weight183.30 g/mol
Exact Mass183.16
IUPAC Name3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal
SMILESCC1CN(CC(C)(C)C=O)CC1C
InChIInChI=1S/C11H21NO/c1-9-5-12(6-10(9)2)7-11(3,4)8-13/h8-10H,5-7H2,1-4H3
InChIKeyKJKHOKJATHWZKI-UHFFFAOYSA-N
XLogP1.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal?
The IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal (CID 79183438) is 3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal is CC1CN(CC(C)(C)C=O)CC1C.
What is the InChIKey of 3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal?
The InChIKey is KJKHOKJATHWZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-9-5-12(6-10(9)2)7-11(3,4)8-13/h8-10H,5-7H2,1-4H3.
What are the key properties of 3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal?
3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal has a molecular weight of 183.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrrolidin-1-yl)-2,2-dimethylpropanal is sourced from PubChem (CID 79183438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).