1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine

C17H27NO — CID 2924335

IUPAC1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine
SMILESCCC(C)c1ccccc1OCCCN1CCCC1
InChIInChI=1S/C17H27NO/c1-3-15(2)16-9-4-5-10-17(16)19-14-8-13-18-11-6-7-12-18/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3
InChIKeyMIIYKQMYRWWELQ-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.06
Rot. Bonds7

About 1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine

1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine (PubChem CID 2924335) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine
PubChem CID2924335
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine
SMILESCCC(C)c1ccccc1OCCCN1CCCC1
InChIInChI=1S/C17H27NO/c1-3-15(2)16-9-4-5-10-17(16)19-14-8-13-18-11-6-7-12-18/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3
InChIKeyMIIYKQMYRWWELQ-UHFFFAOYSA-N
XLogP4.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.06
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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Related Compounds

CID 3158
CID 3158
CID 54841
CID 54841
CID 7077
CID 7077
CID 667477
CID 667477
CID 6419921
CID 6419921
CID 2377
CID 2377
CID 3012003
CID 3012003
CID 667468
CID 667468
CID 2326
CID 2326
CID 6850813
CID 6850813
CID 68950
CID 68950
CID 6917789
CID 6917789

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine?
The IUPAC name of 1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine (CID 2924335) is 1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine is CCC(C)c1ccccc1OCCCN1CCCC1.
What is the InChIKey of 1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine?
The InChIKey is MIIYKQMYRWWELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-15(2)16-9-4-5-10-17(16)19-14-8-13-18-11-6-7-12-18/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3.
What are the key properties of 1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine?
1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine has a molecular weight of 261.41 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-butan-2-ylphenoxy)propyl]pyrrolidine is sourced from PubChem (CID 2924335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).