2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine

C12H18N2 — CID 18620279

IUPAC2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C(C)/C(=N\[H])C(C)=C1CCCC
InChIInChI=1S/C12H18N2/c1-4-5-6-10-9(3)12(14)8(2)7-11(10)13/h7,13-14H,4-6H2,1-3H3/b13-11+,14-12+
InChIKeyRLUBUJLKCMRETI-PHEQNACWSA-N
MW190.29 g/mol
LogP3.49
Rot. Bonds3

About 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine

2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 18620279) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine
PubChem CID18620279
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C(C)/C(=N\[H])C(C)=C1CCCC
InChIInChI=1S/C12H18N2/c1-4-5-6-10-9(3)12(14)8(2)7-11(10)13/h7,13-14H,4-6H2,1-3H3/b13-11+,14-12+
InChIKeyRLUBUJLKCMRETI-PHEQNACWSA-N
XLogP3.49
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-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 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine (CID 18620279) is 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C(C)/C(=N\[H])C(C)=C1CCCC.
What is the InChIKey of 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is RLUBUJLKCMRETI-PHEQNACWSA-N. The full InChI is InChI=1S/C12H18N2/c1-4-5-6-10-9(3)12(14)8(2)7-11(10)13/h7,13-14H,4-6H2,1-3H3/b13-11+,14-12+.
What are the key properties of 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine?
2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 190.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 18620279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).