2-tert-butyl-3H-isoindol-1-imine

C12H16N2 — CID 1236973

IUPAC2-tert-butyl-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1C(C)(C)C
InChIInChI=1S/C12H16N2/c1-12(2,3)14-8-9-6-4-5-7-10(9)11(14)13/h4-7,13H,8H2,1-3H3/b13-11+
InChIKeyZZWYEQQXXTYJJM-ACCUITESSA-N
MW188.27 g/mol
LogP2.63
Rot. Bonds

About 2-tert-butyl-3H-isoindol-1-imine

2-tert-butyl-3H-isoindol-1-imine (PubChem CID 1236973) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-tert-butyl-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-tert-butyl-3H-isoindol-1-imine
PubChem CID1236973
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-tert-butyl-3H-isoindol-1-imine
SMILES[H]/N=C1\c2ccccc2CN1C(C)(C)C
InChIInChI=1S/C12H16N2/c1-12(2,3)14-8-9-6-4-5-7-10(9)11(14)13/h4-7,13H,8H2,1-3H3/b13-11+
InChIKeyZZWYEQQXXTYJJM-ACCUITESSA-N
XLogP2.63
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 2-tert-butyl-3H-isoindol-1-imine?
The IUPAC name of 2-tert-butyl-3H-isoindol-1-imine (CID 1236973) is 2-tert-butyl-3H-isoindol-1-imine.
What is the SMILES notation for 2-tert-butyl-3H-isoindol-1-imine?
The canonical SMILES for 2-tert-butyl-3H-isoindol-1-imine is [H]/N=C1\c2ccccc2CN1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3H-isoindol-1-imine?
The InChIKey is ZZWYEQQXXTYJJM-ACCUITESSA-N. The full InChI is InChI=1S/C12H16N2/c1-12(2,3)14-8-9-6-4-5-7-10(9)11(14)13/h4-7,13H,8H2,1-3H3/b13-11+.
What are the key properties of 2-tert-butyl-3H-isoindol-1-imine?
2-tert-butyl-3H-isoindol-1-imine has a molecular weight of 188.27 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3H-isoindol-1-imine is sourced from PubChem (CID 1236973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).