N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine

C11H18N2 — CID 91510328

IUPACN-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine
SMILESC=C/C(=C\N=C\C)C1CCN(C)C1
InChIInChI=1S/C11H18N2/c1-4-10(8-12-5-2)11-6-7-13(3)9-11/h4-5,8,11H,1,6-7,9H2,2-3H3/b10-8+,12-5+
InChIKeyFDUGHGDOORFZGA-ZROACKIGSA-N
MW178.28 g/mol
LogP2.10
Rot. Bonds3

About N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine

N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine (PubChem CID 91510328) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine
PubChem CID91510328
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine
SMILESC=C/C(=C\N=C\C)C1CCN(C)C1
InChIInChI=1S/C11H18N2/c1-4-10(8-12-5-2)11-6-7-13(3)9-11/h4-5,8,11H,1,6-7,9H2,2-3H3/b10-8+,12-5+
InChIKeyFDUGHGDOORFZGA-ZROACKIGSA-N
XLogP2.10
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
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 N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine (CID 91510328) is N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine is C=C/C(=C\N=C\C)C1CCN(C)C1.
What is the InChIKey of N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine?
The InChIKey is FDUGHGDOORFZGA-ZROACKIGSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-10(8-12-5-2)11-6-7-13(3)9-11/h4-5,8,11H,1,6-7,9H2,2-3H3/b10-8+,12-5+.
What are the key properties of N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine?
N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine has a molecular weight of 178.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]ethanimine is sourced from PubChem (CID 91510328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).