6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine

C12H19N — CID 91437087

IUPAC6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine
SMILES[H]/N=C1\C=C(C(C)(C)C)CCC=C1C
InChIInChI=1S/C12H19N/c1-9-6-5-7-10(8-11(9)13)12(2,3)4/h6,8,13H,5,7H2,1-4H3/b13-11+
InChIKeyBZVJPZMMNCQDQR-ACCUITESSA-N
MW177.29 g/mol
LogP3.72
Rot. Bonds

About 6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine

6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine (PubChem CID 91437087) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine.

Molecular Properties

Compound Name6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine
PubChem CID91437087
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine
SMILES[H]/N=C1\C=C(C(C)(C)C)CCC=C1C
InChIInChI=1S/C12H19N/c1-9-6-5-7-10(8-11(9)13)12(2,3)4/h6,8,13H,5,7H2,1-4H3/b13-11+
InChIKeyBZVJPZMMNCQDQR-ACCUITESSA-N
XLogP3.72
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-propylcyclohexa-1,3-diene;ethane
CID 145378812
4-[(5-tert-butylcyclohexa-1,5-dien-1-yl)methyl]morpholine
CID 126724586
(2,6-dimethylcyclohexa-1,5-dien-1-yl)methanimine
CID 163245070
4-methylcyclohex-3-ene-1,2-diimine
CID 143507678
4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine
CID 143629749
1-tert-butylcyclopentene
CID 13414410
1-tert-butylcyclopentene;methane
CID 160666410
3-fluoro-4-methyl-6,7-dihydro-5H-naphthalen-1-imine
CID 126589577
3-tert-butylcyclohept-2-en-1-one
CID 67890868
1-tert-butyl-3-methylcyclopenta-1,3-diene;zirconium(2+);dichloride
CID 159649254
1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine
CID 169233651
(2,6-dimethylcyclohexa-1,5-dien-1-yl)methanimine;ethane;prop-1-ene
CID 163245069

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine?
The IUPAC name of 6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine (CID 91437087) is 6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine.
What is the SMILES notation for 6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine?
The canonical SMILES for 6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine is [H]/N=C1\C=C(C(C)(C)C)CCC=C1C.
What is the InChIKey of 6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine?
The InChIKey is BZVJPZMMNCQDQR-ACCUITESSA-N. The full InChI is InChI=1S/C12H19N/c1-9-6-5-7-10(8-11(9)13)12(2,3)4/h6,8,13H,5,7H2,1-4H3/b13-11+.
What are the key properties of 6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine?
6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine has a molecular weight of 177.29 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methylcyclohepta-2,6-dien-1-imine is sourced from PubChem (CID 91437087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).