1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine

C18H29NO — CID 2924139

IUPAC1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine
SMILESCCC(C)c1ccccc1OCCCCN1CCCC1
InChIInChI=1S/C18H29NO/c1-3-16(2)17-10-4-5-11-18(17)20-15-9-8-14-19-12-6-7-13-19/h4-5,10-11,16H,3,6-9,12-15H2,1-2H3
InChIKeyLOLQYDGGAQMCGH-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.45
Rot. Bonds8

About 1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine

1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine (PubChem CID 2924139) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine
PubChem CID2924139
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine
SMILESCCC(C)c1ccccc1OCCCCN1CCCC1
InChIInChI=1S/C18H29NO/c1-3-16(2)17-10-4-5-11-18(17)20-15-9-8-14-19-12-6-7-13-19/h4-5,10-11,16H,3,6-9,12-15H2,1-2H3
InChIKeyLOLQYDGGAQMCGH-UHFFFAOYSA-N
XLogP4.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.45
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

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CID 2377
(Z)-Doxepin
CID 667468
Benproperine
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Omigapil
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Etoloxamine
CID 68950
1-Butanamine, N-methyl-4-(2-(phenylmethyl)phenoxy)-, hydrochloride (1:1)
CID 6917789
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CID 71526742
Cidoxepin Hydrochloride
CID 5281088

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine?
The IUPAC name of 1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine (CID 2924139) is 1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine.
What is the SMILES notation for 1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine?
The canonical SMILES for 1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine is CCC(C)c1ccccc1OCCCCN1CCCC1.
What is the InChIKey of 1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine?
The InChIKey is LOLQYDGGAQMCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-3-16(2)17-10-4-5-11-18(17)20-15-9-8-14-19-12-6-7-13-19/h4-5,10-11,16H,3,6-9,12-15H2,1-2H3.
What are the key properties of 1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine?
1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine has a molecular weight of 275.44 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-butan-2-ylphenoxy)butyl]pyrrolidine is sourced from PubChem (CID 2924139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).