1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine

C21H43NO — CID 58341601

IUPAC1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine
SMILESCC(C)(C)COCCCCCCCCCCCCN1CCCC1
InChIInChI=1S/C21H43NO/c1-21(2,3)20-23-19-15-11-9-7-5-4-6-8-10-12-16-22-17-13-14-18-22/h4-20H2,1-3H3
InChIKeyZNBJUTIJQOUXOQ-UHFFFAOYSA-N
MW325.58 g/mol
LogP6.05
Rot. Bonds14

About 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine

1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine (PubChem CID 58341601) has the molecular formula C21H43NO and a molecular weight of 325.58 g/mol. Its IUPAC name is 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine.

Molecular Properties

Compound Name1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine
PubChem CID58341601
Molecular FormulaC21H43NO
Molecular Weight325.58 g/mol
Exact Mass325.33
IUPAC Name1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine
SMILESCC(C)(C)COCCCCCCCCCCCCN1CCCC1
InChIInChI=1S/C21H43NO/c1-21(2,3)20-23-19-15-11-9-7-5-4-6-8-10-12-16-22-17-13-14-18-22/h4-20H2,1-3H3
InChIKeyZNBJUTIJQOUXOQ-UHFFFAOYSA-N
XLogP6.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine?
The IUPAC name of 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine (CID 58341601) is 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine.
What is the SMILES notation for 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine?
The canonical SMILES for 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine is CC(C)(C)COCCCCCCCCCCCCN1CCCC1.
What is the InChIKey of 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine?
The InChIKey is ZNBJUTIJQOUXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO/c1-21(2,3)20-23-19-15-11-9-7-5-4-6-8-10-12-16-22-17-13-14-18-22/h4-20H2,1-3H3.
What are the key properties of 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine?
1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine has a molecular weight of 325.58 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(2,2-dimethylpropoxy)dodecyl]pyrrolidine is sourced from PubChem (CID 58341601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).