N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine

C15H25N3 — CID 176945108

IUPACN-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)C1CCCN1CCCN1CCC1
InChIInChI=1S/C15H25N3/c1-3-14(13-16-2)15-7-4-11-18(15)12-6-10-17-8-5-9-17/h3,13,15H,1-2,4-12H2/b14-13+
InChIKeyKPGASGVPMSTAAR-BUHFOSPRSA-N
MW247.39 g/mol
LogP2.32
Rot. Bonds7

About N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine

N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine (PubChem CID 176945108) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine
PubChem CID176945108
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC NameN-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)C1CCCN1CCCN1CCC1
InChIInChI=1S/C15H25N3/c1-3-14(13-16-2)15-7-4-11-18(15)12-6-10-17-8-5-9-17/h3,13,15H,1-2,4-12H2/b14-13+
InChIKeyKPGASGVPMSTAAR-BUHFOSPRSA-N
XLogP2.32
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine (CID 176945108) is N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine is C=C/C(=C\N=C)C1CCCN1CCCN1CCC1.
What is the InChIKey of N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine?
The InChIKey is KPGASGVPMSTAAR-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H25N3/c1-3-14(13-16-2)15-7-4-11-18(15)12-6-10-17-8-5-9-17/h3,13,15H,1-2,4-12H2/b14-13+.
What are the key properties of N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine?
N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine has a molecular weight of 247.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-[1-[3-(azetidin-1-yl)propyl]pyrrolidin-2-yl]buta-1,3-dienyl]methanimine is sourced from PubChem (CID 176945108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).