N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide

C8H14N2 — CID 118486678

IUPACN-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide
SMILESC=C/C=C/N/C(CC)=N/C
InChIInChI=1S/C8H14N2/c1-4-6-7-10-8(5-2)9-3/h4,6-7H,1,5H2,2-3H3,(H,9,10)/b7-6+
InChIKeyUNCTVZQYZFYXEY-VOTSOKGWSA-N
MW138.21 g/mol
LogP1.71
Rot. Bonds3

About N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide

N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide (PubChem CID 118486678) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide
PubChem CID118486678
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC NameN-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide
SMILESC=C/C=C/N/C(CC)=N/C
InChIInChI=1S/C8H14N2/c1-4-6-7-10-8(5-2)9-3/h4,6-7H,1,5H2,2-3H3,(H,9,10)/b7-6+
InChIKeyUNCTVZQYZFYXEY-VOTSOKGWSA-N
XLogP1.71
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide (CID 118486678) is N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide is C=C/C=C/N/C(CC)=N/C.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide?
The InChIKey is UNCTVZQYZFYXEY-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H14N2/c1-4-6-7-10-8(5-2)9-3/h4,6-7H,1,5H2,2-3H3,(H,9,10)/b7-6+.
What are the key properties of N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide?
N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide has a molecular weight of 138.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]-N'-methylpropanimidamide is sourced from PubChem (CID 118486678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).