N-(3-methylbuta-1,3-dienyl)methanimine

C6H9N — CID 90721030

IUPACN-(3-methylbuta-1,3-dienyl)methanimine
SMILESC=NC=CC(=C)C
InChIInChI=1S/C6H9N/c1-6(2)4-5-7-3/h4-5H,1,3H2,2H3
InChIKeyJLXILCVFDTXJGS-UHFFFAOYSA-N
MW95.14 g/mol
LogP1.78
Rot. Bonds2

About N-(3-methylbuta-1,3-dienyl)methanimine

N-(3-methylbuta-1,3-dienyl)methanimine (PubChem CID 90721030) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is N-(3-methylbuta-1,3-dienyl)methanimine.

Molecular Properties

Compound NameN-(3-methylbuta-1,3-dienyl)methanimine
PubChem CID90721030
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC NameN-(3-methylbuta-1,3-dienyl)methanimine
SMILESC=NC=CC(=C)C
InChIInChI=1S/C6H9N/c1-6(2)4-5-7-3/h4-5H,1,3H2,2H3
InChIKeyJLXILCVFDTXJGS-UHFFFAOYSA-N
XLogP1.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbuta-1,3-dienyl)methanimine?
The IUPAC name of N-(3-methylbuta-1,3-dienyl)methanimine (CID 90721030) is N-(3-methylbuta-1,3-dienyl)methanimine.
What is the SMILES notation for N-(3-methylbuta-1,3-dienyl)methanimine?
The canonical SMILES for N-(3-methylbuta-1,3-dienyl)methanimine is C=NC=CC(=C)C.
What is the InChIKey of N-(3-methylbuta-1,3-dienyl)methanimine?
The InChIKey is JLXILCVFDTXJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-6(2)4-5-7-3/h4-5H,1,3H2,2H3.
What are the key properties of N-(3-methylbuta-1,3-dienyl)methanimine?
N-(3-methylbuta-1,3-dienyl)methanimine has a molecular weight of 95.14 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbuta-1,3-dienyl)methanimine is sourced from PubChem (CID 90721030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).