N'-butyl-N-methylmethanediimine

C6H12N2 — CID 12594242

IUPACN'-butyl-N-methylmethanediimine
SMILESCCCCN=C=NC
InChIInChI=1S/C6H12N2/c1-3-4-5-8-6-7-2/h3-5H2,1-2H3
InChIKeySHXRRJITHCTBRZ-UHFFFAOYSA-N
MW112.18 g/mol
LogP1.59
Rot. Bonds3

About N'-butyl-N-methylmethanediimine

N'-butyl-N-methylmethanediimine (PubChem CID 12594242) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is N'-butyl-N-methylmethanediimine.

Molecular Properties

Compound NameN'-butyl-N-methylmethanediimine
PubChem CID12594242
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC NameN'-butyl-N-methylmethanediimine
SMILESCCCCN=C=NC
InChIInChI=1S/C6H12N2/c1-3-4-5-8-6-7-2/h3-5H2,1-2H3
InChIKeySHXRRJITHCTBRZ-UHFFFAOYSA-N
XLogP1.59
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-methylmethanediimine?
The IUPAC name of N'-butyl-N-methylmethanediimine (CID 12594242) is N'-butyl-N-methylmethanediimine.
What is the SMILES notation for N'-butyl-N-methylmethanediimine?
The canonical SMILES for N'-butyl-N-methylmethanediimine is CCCCN=C=NC.
What is the InChIKey of N'-butyl-N-methylmethanediimine?
The InChIKey is SHXRRJITHCTBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-3-4-5-8-6-7-2/h3-5H2,1-2H3.
What are the key properties of N'-butyl-N-methylmethanediimine?
N'-butyl-N-methylmethanediimine has a molecular weight of 112.18 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-methylmethanediimine is sourced from PubChem (CID 12594242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).