2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine

C16H25NO — CID 86033810

IUPAC2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine
SMILESCC1CC(C)(C)CN1CCOCc1ccccc1
InChIInChI=1S/C16H25NO/c1-14-11-16(2,3)13-17(14)9-10-18-12-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyRGZODBVUZXNWFC-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.32
Rot. Bonds5

About 2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine

2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine (PubChem CID 86033810) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine.

Molecular Properties

Compound Name2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine
PubChem CID86033810
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine
SMILESCC1CC(C)(C)CN1CCOCc1ccccc1
InChIInChI=1S/C16H25NO/c1-14-11-16(2,3)13-17(14)9-10-18-12-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyRGZODBVUZXNWFC-UHFFFAOYSA-N
XLogP3.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine?
The IUPAC name of 2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine (CID 86033810) is 2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine.
What is the SMILES notation for 2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine?
The canonical SMILES for 2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine is CC1CC(C)(C)CN1CCOCc1ccccc1.
What is the InChIKey of 2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine?
The InChIKey is RGZODBVUZXNWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-14-11-16(2,3)13-17(14)9-10-18-12-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine?
2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine has a molecular weight of 247.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-(2-phenylmethoxyethyl)pyrrolidine is sourced from PubChem (CID 86033810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).