but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine

C14H25NO — CID 145368660

IUPACbut-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine
SMILESCC#CC=O.CN1CCC(CC(C)(C)C)C1
InChIInChI=1S/C10H21N.C4H4O/c1-10(2,3)7-9-5-6-11(4)8-9;1-2-3-4-5/h9H,5-8H2,1-4H3;4H,1H3
InChIKeyYFPIQFMUQNGRKU-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.58
Rot. Bonds1

About but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine

but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine (PubChem CID 145368660) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine.

Molecular Properties

Compound Namebut-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine
PubChem CID145368660
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Namebut-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine
SMILESCC#CC=O.CN1CCC(CC(C)(C)C)C1
InChIInChI=1S/C10H21N.C4H4O/c1-10(2,3)7-9-5-6-11(4)8-9;1-2-3-4-5/h9H,5-8H2,1-4H3;4H,1H3
InChIKeyYFPIQFMUQNGRKU-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(2,2-dimethylpropyl)-1-methylpyrrolidine
CID 131972870
3-(2,2-dimethylpropyl)-1-methylsulfonylpyrrolidine
CID 59148137
3-(3,3-dimethylbutyl)pyrrolidin-1-ide;3-(2,2-dimethylpropyl)-1-methylpyrrolidine;tungsten
CID 161326255
1-methyl-3-(2,4,4-trimethylpentyl)pyrrolidine
CID 58283754
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
2,2-dimethyl-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propanal
CID 63274650
1-methylpyrrolidine-3-carbaldehyde
CID 19841633
ethane;N-[(1-methylpyrrolidin-3-yl)methyl]formamide
CID 145231026
3-(2,2-dimethylpropyl)-1-propylsulfonylpyrrolidine
CID 164775491
N-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methylamino]acetamide
CID 60856288
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
3-ethyl-1-methylpyrrolidine;methane
CID 161184146

Frequently Asked Questions

What is the IUPAC name of but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine?
The IUPAC name of but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine (CID 145368660) is but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine.
What is the SMILES notation for but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine?
The canonical SMILES for but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine is CC#CC=O.CN1CCC(CC(C)(C)C)C1.
What is the InChIKey of but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine?
The InChIKey is YFPIQFMUQNGRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C4H4O/c1-10(2,3)7-9-5-6-11(4)8-9;1-2-3-4-5/h9H,5-8H2,1-4H3;4H,1H3.
What are the key properties of but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine?
but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine has a molecular weight of 223.36 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynal;3-(2,2-dimethylpropyl)-1-methylpyrrolidine is sourced from PubChem (CID 145368660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).