(3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine

C13H22N2 — CID 130242730

IUPAC(3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine
SMILES[H]/N=C(C)/C(=C/C1(C)CCCN1C)C(=C)C
InChIInChI=1S/C13H22N2/c1-10(2)12(11(3)14)9-13(4)7-6-8-15(13)5/h9,14H,1,6-8H2,2-5H3/b12-9+,14-11+
InChIKeyYOCIIISJJMNUBS-JZAGDRGGSA-N
MW206.33 g/mol
LogP3.01
Rot. Bonds3

About (3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine

(3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine (PubChem CID 130242730) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is (3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine.

Molecular Properties

Compound Name(3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine
PubChem CID130242730
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name(3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine
SMILES[H]/N=C(C)/C(=C/C1(C)CCCN1C)C(=C)C
InChIInChI=1S/C13H22N2/c1-10(2)12(11(3)14)9-13(4)7-6-8-15(13)5/h9,14H,1,6-8H2,2-5H3/b12-9+,14-11+
InChIKeyYOCIIISJJMNUBS-JZAGDRGGSA-N
XLogP3.01
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine?
The IUPAC name of (3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine (CID 130242730) is (3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine.
What is the SMILES notation for (3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine?
The canonical SMILES for (3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine is [H]/N=C(C)/C(=C/C1(C)CCCN1C)C(=C)C.
What is the InChIKey of (3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine?
The InChIKey is YOCIIISJJMNUBS-JZAGDRGGSA-N. The full InChI is InChI=1S/C13H22N2/c1-10(2)12(11(3)14)9-13(4)7-6-8-15(13)5/h9,14H,1,6-8H2,2-5H3/b12-9+,14-11+.
What are the key properties of (3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine?
(3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine has a molecular weight of 206.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1,2-dimethylpyrrolidin-2-yl)methylidene]-4-methylpent-4-en-2-imine is sourced from PubChem (CID 130242730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).