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

C12H20N2O — CID 123498254

IUPACN-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine
SMILESC=NC=CC(=CC)OCC1CCCN1C
InChIInChI=1S/C12H20N2O/c1-4-12(7-8-13-2)15-10-11-6-5-9-14(11)3/h4,7-8,11H,2,5-6,9-10H2,1,3H3
InChIKeyIQUGCAKJMRYVFZ-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.22
Rot. Bonds5

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

N-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine (PubChem CID 123498254) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is N-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine
PubChem CID123498254
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC NameN-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine
SMILESC=NC=CC(=CC)OCC1CCCN1C
InChIInChI=1S/C12H20N2O/c1-4-12(7-8-13-2)15-10-11-6-5-9-14(11)3/h4,7-8,11H,2,5-6,9-10H2,1,3H3
InChIKeyIQUGCAKJMRYVFZ-UHFFFAOYSA-N
XLogP2.22
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.22
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-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine (CID 123498254) is N-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine is C=NC=CC(=CC)OCC1CCCN1C.
What is the InChIKey of N-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine?
The InChIKey is IQUGCAKJMRYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-4-12(7-8-13-2)15-10-11-6-5-9-14(11)3/h4,7-8,11H,2,5-6,9-10H2,1,3H3.
What are the key properties of N-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine?
N-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine has a molecular weight of 208.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-methylpyrrolidin-2-yl)methoxy]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 123498254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).