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

C11H18N2O — CID 143552660

IUPACN-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)OCC1CCCN1C
InChIInChI=1S/C11H18N2O/c1-4-11(8-12-2)14-9-10-6-5-7-13(10)3/h4,8,10H,1-2,5-7,9H2,3H3/b11-8+
InChIKeyOMLMIFYWVNNTJR-DHZHZOJOSA-N
MW194.28 g/mol
LogP1.83
Rot. Bonds5

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

N-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine (PubChem CID 143552660) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is N-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine
PubChem CID143552660
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC NameN-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)OCC1CCCN1C
InChIInChI=1S/C11H18N2O/c1-4-11(8-12-2)14-9-10-6-5-7-13(10)3/h4,8,10H,1-2,5-7,9H2,3H3/b11-8+
InChIKeyOMLMIFYWVNNTJR-DHZHZOJOSA-N
XLogP1.83
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-2-yl)methoxy]buta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine (CID 143552660) is N-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine is C=C/C(=C\N=C)OCC1CCCN1C.
What is the InChIKey of N-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine?
The InChIKey is OMLMIFYWVNNTJR-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H18N2O/c1-4-11(8-12-2)14-9-10-6-5-7-13(10)3/h4,8,10H,1-2,5-7,9H2,3H3/b11-8+.
What are the key properties of N-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine?
N-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine has a molecular weight of 194.28 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-[(1-methylpyrrolidin-2-yl)methoxy]buta-1,3-dienyl]methanimine is sourced from PubChem (CID 143552660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).