N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine

C13H22N2 — CID 126706417

IUPACN-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine
SMILESC=C(CC/C=C\N=C\C)[C@@H]1CCCN1C
InChIInChI=1S/C13H22N2/c1-4-14-10-6-5-8-12(2)13-9-7-11-15(13)3/h4,6,10,13H,2,5,7-9,11H2,1,3H3/b10-6-,14-4+/t13-/m0/s1
InChIKeyZZJCRNDGJMVMQG-PAHHMGJDSA-N
MW206.33 g/mol
LogP3.02
Rot. Bonds5

About N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine

N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine (PubChem CID 126706417) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine
PubChem CID126706417
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine
SMILESC=C(CC/C=C\N=C\C)[C@@H]1CCCN1C
InChIInChI=1S/C13H22N2/c1-4-14-10-6-5-8-12(2)13-9-7-11-15(13)3/h4,6,10,13H,2,5,7-9,11H2,1,3H3/b10-6-,14-4+/t13-/m0/s1
InChIKeyZZJCRNDGJMVMQG-PAHHMGJDSA-N
XLogP3.02
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine?
The IUPAC name of N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine (CID 126706417) is N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine.
What is the SMILES notation for N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine?
The canonical SMILES for N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine is C=C(CC/C=C\N=C\C)[C@@H]1CCCN1C.
What is the InChIKey of N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine?
The InChIKey is ZZJCRNDGJMVMQG-PAHHMGJDSA-N. The full InChI is InChI=1S/C13H22N2/c1-4-14-10-6-5-8-12(2)13-9-7-11-15(13)3/h4,6,10,13H,2,5,7-9,11H2,1,3H3/b10-6-,14-4+/t13-/m0/s1.
What are the key properties of N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine?
N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine has a molecular weight of 206.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-5-[(2S)-1-methylpyrrolidin-2-yl]hexa-1,5-dienyl]ethanimine is sourced from PubChem (CID 126706417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).