(E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine

C11H18N2 — CID 156744928

IUPAC(E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine
SMILESC#CC/C(C)=N/N=C(/C)C(C)CC
InChIInChI=1S/C11H18N2/c1-6-8-10(4)12-13-11(5)9(3)7-2/h1,9H,7-8H2,2-5H3/b12-10+,13-11-
InChIKeyBDLTVGDWRJJCEY-FAEGWCMCSA-N
MW178.28 g/mol
LogP2.89
Rot. Bonds4

About (E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine

(E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine (PubChem CID 156744928) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine.

Molecular Properties

Compound Name(E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine
PubChem CID156744928
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine
SMILESC#CC/C(C)=N/N=C(/C)C(C)CC
InChIInChI=1S/C11H18N2/c1-6-8-10(4)12-13-11(5)9(3)7-2/h1,9H,7-8H2,2-5H3/b12-10+,13-11-
InChIKeyBDLTVGDWRJJCEY-FAEGWCMCSA-N
XLogP2.89
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine?
The IUPAC name of (E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine (CID 156744928) is (E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine.
What is the SMILES notation for (E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine?
The canonical SMILES for (E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine is C#CC/C(C)=N/N=C(/C)C(C)CC.
What is the InChIKey of (E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine?
The InChIKey is BDLTVGDWRJJCEY-FAEGWCMCSA-N. The full InChI is InChI=1S/C11H18N2/c1-6-8-10(4)12-13-11(5)9(3)7-2/h1,9H,7-8H2,2-5H3/b12-10+,13-11-.
What are the key properties of (E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine?
(E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine has a molecular weight of 178.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine is sourced from PubChem (CID 156744928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).