1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine

C12H21N — CID 134371572

IUPAC1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine
SMILESC=CC(=C)N1CCC(CC(C)C)C1
InChIInChI=1S/C12H21N/c1-5-11(4)13-7-6-12(9-13)8-10(2)3/h5,10,12H,1,4,6-9H2,2-3H3
InChIKeyJSRLKDFQODXOQX-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.05
Rot. Bonds4

About 1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine

1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine (PubChem CID 134371572) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine
PubChem CID134371572
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine
SMILESC=CC(=C)N1CCC(CC(C)C)C1
InChIInChI=1S/C12H21N/c1-5-11(4)13-7-6-12(9-13)8-10(2)3/h5,10,12H,1,4,6-9H2,2-3H3
InChIKeyJSRLKDFQODXOQX-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine?
The IUPAC name of 1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine (CID 134371572) is 1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine?
The canonical SMILES for 1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine is C=CC(=C)N1CCC(CC(C)C)C1.
What is the InChIKey of 1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine?
The InChIKey is JSRLKDFQODXOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-11(4)13-7-6-12(9-13)8-10(2)3/h5,10,12H,1,4,6-9H2,2-3H3.
What are the key properties of 1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine?
1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine has a molecular weight of 179.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-3-(2-methylpropyl)pyrrolidine is sourced from PubChem (CID 134371572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).