3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine

C12H19N — CID 89291326

IUPAC3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine
SMILESC=C(C)/C(C)=N/C1=C(C)CCCC1
InChIInChI=1S/C12H19N/c1-9(2)11(4)13-12-8-6-5-7-10(12)3/h1,5-8H2,2-4H3/b13-11+
InChIKeyCQEVQFIAYAOJEV-ACCUITESSA-N
MW177.29 g/mol
LogP3.87
Rot. Bonds2

About 3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine

3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine (PubChem CID 89291326) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine
PubChem CID89291326
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine
SMILESC=C(C)/C(C)=N/C1=C(C)CCCC1
InChIInChI=1S/C12H19N/c1-9(2)11(4)13-12-8-6-5-7-10(12)3/h1,5-8H2,2-4H3/b13-11+
InChIKeyCQEVQFIAYAOJEV-ACCUITESSA-N
XLogP3.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine 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-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine?
The IUPAC name of 3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine (CID 89291326) is 3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine.
What is the SMILES notation for 3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine?
The canonical SMILES for 3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine is C=C(C)/C(C)=N/C1=C(C)CCCC1.
What is the InChIKey of 3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine?
The InChIKey is CQEVQFIAYAOJEV-ACCUITESSA-N. The full InChI is InChI=1S/C12H19N/c1-9(2)11(4)13-12-8-6-5-7-10(12)3/h1,5-8H2,2-4H3/b13-11+.
What are the key properties of 3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine?
3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine has a molecular weight of 177.29 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylcyclohexen-1-yl)but-3-en-2-imine is sourced from PubChem (CID 89291326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).