3-methylpentane-2,4-diimine

C6H12N2 — CID 20634338

IUPAC3-methylpentane-2,4-diimine
SMILES[H]/N=C(\C)C(C)/C(C)=N/[H]
InChIInChI=1S/C6H12N2/c1-4(5(2)7)6(3)8/h4,7-8H,1-3H3/b7-5+,8-6+
InChIKeyGGCWBQNONLWSHZ-KQQUZDAGSA-N
MW112.18 g/mol
LogP1.70
Rot. Bonds2

About 3-methylpentane-2,4-diimine

3-methylpentane-2,4-diimine (PubChem CID 20634338) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 3-methylpentane-2,4-diimine.

Molecular Properties

Compound Name3-methylpentane-2,4-diimine
PubChem CID20634338
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name3-methylpentane-2,4-diimine
SMILES[H]/N=C(\C)C(C)/C(C)=N/[H]
InChIInChI=1S/C6H12N2/c1-4(5(2)7)6(3)8/h4,7-8H,1-3H3/b7-5+,8-6+
InChIKeyGGCWBQNONLWSHZ-KQQUZDAGSA-N
XLogP1.70
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylpentane-2,4-diimine 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 3-methylpentane-2,4-diimine?
The IUPAC name of 3-methylpentane-2,4-diimine (CID 20634338) is 3-methylpentane-2,4-diimine.
What is the SMILES notation for 3-methylpentane-2,4-diimine?
The canonical SMILES for 3-methylpentane-2,4-diimine is [H]/N=C(\C)C(C)/C(C)=N/[H].
What is the InChIKey of 3-methylpentane-2,4-diimine?
The InChIKey is GGCWBQNONLWSHZ-KQQUZDAGSA-N. The full InChI is InChI=1S/C6H12N2/c1-4(5(2)7)6(3)8/h4,7-8H,1-3H3/b7-5+,8-6+.
What are the key properties of 3-methylpentane-2,4-diimine?
3-methylpentane-2,4-diimine has a molecular weight of 112.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentane-2,4-diimine is sourced from PubChem (CID 20634338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).