(2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine

C13H18N2 — CID 142237370

IUPAC(2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine
SMILES[H]/N=C/C(=C\C(C#C)=C/C)[C@@H]1CCCN1C
InChIInChI=1S/C13H18N2/c1-4-11(5-2)9-12(10-14)13-7-6-8-15(13)3/h1,5,9-10,13-14H,6-8H2,2-3H3/b11-5-,12-9+,14-10+/t13-/m0/s1
InChIKeyVSVPHGURFZZJKI-LHMVPDQTSA-N
MW202.30 g/mol
LogP2.24
Rot. Bonds3

About (2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine

(2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine (PubChem CID 142237370) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine
PubChem CID142237370
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name(2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine
SMILES[H]/N=C/C(=C\C(C#C)=C/C)[C@@H]1CCCN1C
InChIInChI=1S/C13H18N2/c1-4-11(5-2)9-12(10-14)13-7-6-8-15(13)3/h1,5,9-10,13-14H,6-8H2,2-3H3/b11-5-,12-9+,14-10+/t13-/m0/s1
InChIKeyVSVPHGURFZZJKI-LHMVPDQTSA-N
XLogP2.24
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine
CID 88944394
N-methyl-2-(1-methylpyrrolidin-2-yl)but-2-en-1-imine
CID 123907392
(Z)-N-methyl-2-(1-methylpyrrolidin-2-yl)but-2-en-1-imine
CID 134590337
ethane;(2Z,4E)-4-ethynyl-2-[(2S)-pyrrolidin-2-yl]hexa-2,4-dien-1-imine
CID 142809723
(2Z)-N-methyl-2-(1-methylpyrrolidin-2-yl)penta-2,4-dien-1-imine
CID 144108460
(Z)-N-ethyl-2-(1-methylpyrrolidin-2-yl)but-2-en-1-imine
CID 166785535

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine (CID 142237370) is (2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine is [H]/N=C/C(=C\C(C#C)=C/C)[C@@H]1CCCN1C.
What is the InChIKey of (2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine?
The InChIKey is VSVPHGURFZZJKI-LHMVPDQTSA-N. The full InChI is InChI=1S/C13H18N2/c1-4-11(5-2)9-12(10-14)13-7-6-8-15(13)3/h1,5,9-10,13-14H,6-8H2,2-3H3/b11-5-,12-9+,14-10+/t13-/m0/s1.
What are the key properties of (2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine?
(2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine has a molecular weight of 202.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-ethynyl-2-[(2S)-1-methylpyrrolidin-2-yl]hexa-2,4-dien-1-imine is sourced from PubChem (CID 142237370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).