N'-butan-2-ylmethanediimine

C5H10N2 — CID 22629780

IUPACN'-butan-2-ylmethanediimine
SMILESCCC(C)N=C=N
InChIInChI=1S/C5H10N2/c1-3-5(2)7-4-6/h5-6H,3H2,1-2H3
InChIKeyCMNLCJYYYWCBBL-UHFFFAOYSA-N
MW98.15 g/mol
LogP1.54
Rot. Bonds2

About N'-butan-2-ylmethanediimine

N'-butan-2-ylmethanediimine (PubChem CID 22629780) has the molecular formula C5H10N2 and a molecular weight of 98.15 g/mol. Its IUPAC name is N'-butan-2-ylmethanediimine.

Molecular Properties

Compound NameN'-butan-2-ylmethanediimine
PubChem CID22629780
Molecular FormulaC5H10N2
Molecular Weight98.15 g/mol
Exact Mass98.08
IUPAC NameN'-butan-2-ylmethanediimine
SMILESCCC(C)N=C=N
InChIInChI=1S/C5H10N2/c1-3-5(2)7-4-6/h5-6H,3H2,1-2H3
InChIKeyCMNLCJYYYWCBBL-UHFFFAOYSA-N
XLogP1.54
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-butan-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'-butan-2-ylmethanediimine?
The IUPAC name of N'-butan-2-ylmethanediimine (CID 22629780) is N'-butan-2-ylmethanediimine.
What is the SMILES notation for N'-butan-2-ylmethanediimine?
The canonical SMILES for N'-butan-2-ylmethanediimine is CCC(C)N=C=N.
What is the InChIKey of N'-butan-2-ylmethanediimine?
The InChIKey is CMNLCJYYYWCBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2/c1-3-5(2)7-4-6/h5-6H,3H2,1-2H3.
What are the key properties of N'-butan-2-ylmethanediimine?
N'-butan-2-ylmethanediimine has a molecular weight of 98.15 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-ylmethanediimine is sourced from PubChem (CID 22629780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).