3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine

C12H18N2 — CID 143699588

IUPAC3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C(CC(C)(C)C)\C1=N\C
InChIInChI=1S/C12H18N2/c1-12(2,3)8-9-6-5-7-10(13)11(9)14-4/h5-7,13H,8H2,1-4H3/b13-10+,14-11-
InChIKeyGOVXKWPTFYGZLT-MBGGJNPXSA-N
MW190.29 g/mol
LogP3.01
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine

3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 143699588) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID143699588
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C(CC(C)(C)C)\C1=N\C
InChIInChI=1S/C12H18N2/c1-12(2,3)8-9-6-5-7-10(13)11(9)14-4/h5-7,13H,8H2,1-4H3/b13-10+,14-11-
InChIKeyGOVXKWPTFYGZLT-MBGGJNPXSA-N
XLogP3.01
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine (CID 143699588) is 3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC=C(CC(C)(C)C)\C1=N\C.
What is the InChIKey of 3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is GOVXKWPTFYGZLT-MBGGJNPXSA-N. The full InChI is InChI=1S/C12H18N2/c1-12(2,3)8-9-6-5-7-10(13)11(9)14-4/h5-7,13H,8H2,1-4H3/b13-10+,14-11-.
What are the key properties of 3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 190.29 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-2-N-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 143699588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).