1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine

C20H33NO — CID 2248802

IUPAC1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine
SMILESCC(C)c1cccc(C(C)C)c1OCCCCN1CCCC1
InChIInChI=1S/C20H33NO/c1-16(2)18-10-9-11-19(17(3)4)20(18)22-15-8-7-14-21-12-5-6-13-21/h9-11,16-17H,5-8,12-15H2,1-4H3
InChIKeyLQNKMSHVUMGDPS-UHFFFAOYSA-N
MW303.49 g/mol
LogP5.19
Rot. Bonds8

About 1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine

1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine (PubChem CID 2248802) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine
PubChem CID2248802
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine
SMILESCC(C)c1cccc(C(C)C)c1OCCCCN1CCCC1
InChIInChI=1S/C20H33NO/c1-16(2)18-10-9-11-19(17(3)4)20(18)22-15-8-7-14-21-12-5-6-13-21/h9-11,16-17H,5-8,12-15H2,1-4H3
InChIKeyLQNKMSHVUMGDPS-UHFFFAOYSA-N
XLogP5.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 55.19
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 1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine?
The IUPAC name of 1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine (CID 2248802) is 1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine.
What is the SMILES notation for 1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine?
The canonical SMILES for 1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine is CC(C)c1cccc(C(C)C)c1OCCCCN1CCCC1.
What is the InChIKey of 1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine?
The InChIKey is LQNKMSHVUMGDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO/c1-16(2)18-10-9-11-19(17(3)4)20(18)22-15-8-7-14-21-12-5-6-13-21/h9-11,16-17H,5-8,12-15H2,1-4H3.
What are the key properties of 1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine?
1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine has a molecular weight of 303.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-di(propan-2-yl)phenoxy]butyl]pyrrolidine is sourced from PubChem (CID 2248802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).