1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine

C11H18N2 — CID 167004353

IUPAC1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1/C(C)=C/C=C(C)C
InChIInChI=1S/C11H18N2/c1-9(2)6-7-10(3)13-8-4-5-11(13)12/h6-7,12H,4-5,8H2,1-3H3/b10-7+,12-11+
InChIKeyKEBVGLKJTKUUKN-OFJXCKHESA-N
MW178.28 g/mol
LogP2.93
Rot. Bonds2

About 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine

1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine (PubChem CID 167004353) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine
PubChem CID167004353
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1/C(C)=C/C=C(C)C
InChIInChI=1S/C11H18N2/c1-9(2)6-7-10(3)13-8-4-5-11(13)12/h6-7,12H,4-5,8H2,1-3H3/b10-7+,12-11+
InChIKeyKEBVGLKJTKUUKN-OFJXCKHESA-N
XLogP2.93
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine?
The IUPAC name of 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine (CID 167004353) is 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine.
What is the SMILES notation for 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine?
The canonical SMILES for 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine is [H]/N=C1\CCCN1/C(C)=C/C=C(C)C.
What is the InChIKey of 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine?
The InChIKey is KEBVGLKJTKUUKN-OFJXCKHESA-N. The full InChI is InChI=1S/C11H18N2/c1-9(2)6-7-10(3)13-8-4-5-11(13)12/h6-7,12H,4-5,8H2,1-3H3/b10-7+,12-11+.
What are the key properties of 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine?
1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine has a molecular weight of 178.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-5-methylhexa-2,4-dien-2-yl]pyrrolidin-2-imine is sourced from PubChem (CID 167004353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).