ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine

C14H26N2 — CID 177053620

IUPACethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine
SMILESCC.[H]/N=C(\C=C(C)C)C(=C)N1CCC(C)C1
InChIInChI=1S/C12H20N2.C2H6/c1-9(2)7-12(13)11(4)14-6-5-10(3)8-14;1-2/h7,10,13H,4-6,8H2,1-3H3;1-2H3/b13-12+;
InChIKeyGJMYWICYNUXEOD-UEIGIMKUSA-N
MW222.38 g/mol
LogP3.85
Rot. Bonds3

About ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine

ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine (PubChem CID 177053620) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine.

Molecular Properties

Compound Nameethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine
PubChem CID177053620
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Nameethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine
SMILESCC.[H]/N=C(\C=C(C)C)C(=C)N1CCC(C)C1
InChIInChI=1S/C12H20N2.C2H6/c1-9(2)7-12(13)11(4)14-6-5-10(3)8-14;1-2/h7,10,13H,4-6,8H2,1-3H3;1-2H3/b13-12+;
InChIKeyGJMYWICYNUXEOD-UEIGIMKUSA-N
XLogP3.85
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine?
The IUPAC name of ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine (CID 177053620) is ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine.
What is the SMILES notation for ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine?
The canonical SMILES for ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine is CC.[H]/N=C(\C=C(C)C)C(=C)N1CCC(C)C1.
What is the InChIKey of ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine?
The InChIKey is GJMYWICYNUXEOD-UEIGIMKUSA-N. The full InChI is InChI=1S/C12H20N2.C2H6/c1-9(2)7-12(13)11(4)14-6-5-10(3)8-14;1-2/h7,10,13H,4-6,8H2,1-3H3;1-2H3/b13-12+;.
What are the key properties of ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine?
ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine has a molecular weight of 222.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2-(3-methylpyrrolidin-1-yl)hexa-1,4-dien-3-imine is sourced from PubChem (CID 177053620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).