(E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine

C11H20N2 — CID 170635455

IUPAC(E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C(\C)C1CCN(C(C)C)C1
InChIInChI=1S/C11H20N2/c1-9(2)13-7-5-11(8-13)10(3)4-6-12/h4,6,9,11-12H,5,7-8H2,1-3H3/b10-4+,12-6+
InChIKeyLYGFVLYHHZVCFX-PHFXQHTASA-N
MW180.30 g/mol
LogP2.31
Rot. Bonds3

About (E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine

(E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine (PubChem CID 170635455) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is (E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine
PubChem CID170635455
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name(E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine
SMILES[H]/N=C/C=C(\C)C1CCN(C(C)C)C1
InChIInChI=1S/C11H20N2/c1-9(2)13-7-5-11(8-13)10(3)4-6-12/h4,6,9,11-12H,5,7-8H2,1-3H3/b10-4+,12-6+
InChIKeyLYGFVLYHHZVCFX-PHFXQHTASA-N
XLogP2.31
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-Methylpyrrolidin-3-yl)-2,3-dihydropyridine
CID 90789433
2-Methyl-3-[3-(4-methylpenta-1,3-dien-2-yl)pyrrolidin-1-yl]propan-1-imine
CID 123712286
(E)-4-pyrrolidin-3-ylpent-3-en-2-imine
CID 123879311
ethane;(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine
CID 170634949
(E)-3-(1-methylpiperidin-4-yl)but-2-en-1-imine
CID 170634950
(Z)-5-(3-propylpyrrolidin-1-yl)pent-2-ene-1,4-diimine
CID 177054140
3-(1-tert-butylpyrrolidin-3-yl)-2H-pyrrole
CID 157987538

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine?
The IUPAC name of (E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine (CID 170635455) is (E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine.
What is the SMILES notation for (E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine?
The canonical SMILES for (E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine is [H]/N=C/C=C(\C)C1CCN(C(C)C)C1.
What is the InChIKey of (E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine?
The InChIKey is LYGFVLYHHZVCFX-PHFXQHTASA-N. The full InChI is InChI=1S/C11H20N2/c1-9(2)13-7-5-11(8-13)10(3)4-6-12/h4,6,9,11-12H,5,7-8H2,1-3H3/b10-4+,12-6+.
What are the key properties of (E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine?
(E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine has a molecular weight of 180.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-propan-2-ylpyrrolidin-3-yl)but-2-en-1-imine is sourced from PubChem (CID 170635455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).