N'-pentan-2-ylmethanediimine

C6H12N2 — CID 87497856

IUPACN'-pentan-2-ylmethanediimine
SMILESCCCC(C)N=C=N
InChIInChI=1S/C6H12N2/c1-3-4-6(2)8-5-7/h6-7H,3-4H2,1-2H3
InChIKeyZONGANYZXSVYIQ-UHFFFAOYSA-N
MW112.18 g/mol
LogP1.93
Rot. Bonds3

About N'-pentan-2-ylmethanediimine

N'-pentan-2-ylmethanediimine (PubChem CID 87497856) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is N'-pentan-2-ylmethanediimine.

Molecular Properties

Compound NameN'-pentan-2-ylmethanediimine
PubChem CID87497856
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC NameN'-pentan-2-ylmethanediimine
SMILESCCCC(C)N=C=N
InChIInChI=1S/C6H12N2/c1-3-4-6(2)8-5-7/h6-7H,3-4H2,1-2H3
InChIKeyZONGANYZXSVYIQ-UHFFFAOYSA-N
XLogP1.93
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-pentan-2-ylmethanediimine 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 N'-pentan-2-ylmethanediimine?
The IUPAC name of N'-pentan-2-ylmethanediimine (CID 87497856) is N'-pentan-2-ylmethanediimine.
What is the SMILES notation for N'-pentan-2-ylmethanediimine?
The canonical SMILES for N'-pentan-2-ylmethanediimine is CCCC(C)N=C=N.
What is the InChIKey of N'-pentan-2-ylmethanediimine?
The InChIKey is ZONGANYZXSVYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-3-4-6(2)8-5-7/h6-7H,3-4H2,1-2H3.
What are the key properties of N'-pentan-2-ylmethanediimine?
N'-pentan-2-ylmethanediimine has a molecular weight of 112.18 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pentan-2-ylmethanediimine is sourced from PubChem (CID 87497856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).