4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine

C12H21N — CID 123439151

IUPAC4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine
SMILES[H]/N=C(\C)C(C)=C(C(=C)C)C(C)(C)C
InChIInChI=1S/C12H21N/c1-8(2)11(12(5,6)7)9(3)10(4)13/h13H,1H2,2-7H3/b11-9?,13-10+
InChIKeyLGBZLYNGQZRWMU-NZERBSIVSA-N
MW179.31 g/mol
LogP3.96
Rot. Bonds2

About 4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine

4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine (PubChem CID 123439151) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine
PubChem CID123439151
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine
SMILES[H]/N=C(\C)C(C)=C(C(=C)C)C(C)(C)C
InChIInChI=1S/C12H21N/c1-8(2)11(12(5,6)7)9(3)10(4)13/h13H,1H2,2-7H3/b11-9?,13-10+
InChIKeyLGBZLYNGQZRWMU-NZERBSIVSA-N
XLogP3.96
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3,5-dimethylhexa-3,5-dien-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

Related Compounds

(6E,8Z)-7-fluoro-2,2,8-trimethylundeca-6,8-dien-4-imine
CID 169927594
2,4,6-Trimethylcyclohexa-2,4-dien-1-imine
CID 18538402
2-Tert-butylcyclohexa-2,4-dien-1-imine
CID 18786242
6,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 57034986
(1Z)-1-[(6Z)-4-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]-3,3-dimethylbutan-2-imine
CID 89231670
(5Z)-5-methyl-4-propan-2-ylidenehepta-1,5-dien-3-imine
CID 89351746
4-[Ethyl(propan-2-yl)boranyl]-6,6-dimethylcyclohepta-2,4-dien-1-imine
CID 90770773
(3Z)-4,6,8,8-tetramethylnona-1,3-dien-5-imine
CID 90880737
(5Z)-6,7-dimethylocta-5,7-dien-3-imine
CID 90932382
6,6-Dimethylcyclohepta-2,4-dien-1-imine
CID 91267490
6-Tert-butyl-2-methylcyclohepta-2,6-dien-1-imine
CID 91437087
2-Ethyl-6,6-dimethylcyclohepta-2,4-dien-1-imine
CID 91529593

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine?
The IUPAC name of 4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine (CID 123439151) is 4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine.
What is the SMILES notation for 4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine?
The canonical SMILES for 4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine is [H]/N=C(\C)C(C)=C(C(=C)C)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine?
The InChIKey is LGBZLYNGQZRWMU-NZERBSIVSA-N. The full InChI is InChI=1S/C12H21N/c1-8(2)11(12(5,6)7)9(3)10(4)13/h13H,1H2,2-7H3/b11-9?,13-10+.
What are the key properties of 4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine?
4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine has a molecular weight of 179.31 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,5-dimethylhexa-3,5-dien-2-imine is sourced from PubChem (CID 123439151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).