N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine

C12H17N — CID 56638694

IUPACN-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine
SMILESC=NC1=C(C(C)(C)C)C=CCC1=C
InChIInChI=1S/C12H17N/c1-9-7-6-8-10(11(9)13-5)12(2,3)4/h6,8H,1,5,7H2,2-4H3
InChIKeyWXJCPTWXTCNJPX-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.50
Rot. Bonds1

About N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine

N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine (PubChem CID 56638694) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine.

Molecular Properties

Compound NameN-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine
PubChem CID56638694
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC NameN-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine
SMILESC=NC1=C(C(C)(C)C)C=CCC1=C
InChIInChI=1S/C12H17N/c1-9-7-6-8-10(11(9)13-5)12(2,3)4/h6,8H,1,5,7H2,2-4H3
InChIKeyWXJCPTWXTCNJPX-UHFFFAOYSA-N
XLogP3.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine?
The IUPAC name of N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine (CID 56638694) is N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine.
What is the SMILES notation for N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine?
The canonical SMILES for N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine is C=NC1=C(C(C)(C)C)C=CCC1=C.
What is the InChIKey of N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine?
The InChIKey is WXJCPTWXTCNJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-9-7-6-8-10(11(9)13-5)12(2,3)4/h6,8H,1,5,7H2,2-4H3.
What are the key properties of N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine?
N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine has a molecular weight of 175.27 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-6-methylidenecyclohexa-1,3-dien-1-yl)methanimine is sourced from PubChem (CID 56638694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).