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

C12H17BrN2 — CID 11948796

IUPAC2-tert-butyl-3H-isoindol-1-imine;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1C(C)(C)C
InChIInChI=1S/C12H16N2.BrH/c1-12(2,3)14-8-9-6-4-5-7-10(9)11(14)13;/h4-7,13H,8H2,1-3H3;1H/b13-11+;
InChIKeyDJOALPVYSWYNAP-BNSHTTSQSA-N
MW269.19 g/mol
LogP3.20
Rot. Bonds

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

2-tert-butyl-3H-isoindol-1-imine;hydrobromide (PubChem CID 11948796) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 2-tert-butyl-3H-isoindol-1-imine;hydrobromide.

Molecular Properties

Compound Name2-tert-butyl-3H-isoindol-1-imine;hydrobromide
PubChem CID11948796
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name2-tert-butyl-3H-isoindol-1-imine;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1C(C)(C)C
InChIInChI=1S/C12H16N2.BrH/c1-12(2,3)14-8-9-6-4-5-7-10(9)11(14)13;/h4-7,13H,8H2,1-3H3;1H/b13-11+;
InChIKeyDJOALPVYSWYNAP-BNSHTTSQSA-N
XLogP3.20
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-3H-isoindol-1-imine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3H-isoindol-1-imine;hydrobromide?
The IUPAC name of 2-tert-butyl-3H-isoindol-1-imine;hydrobromide (CID 11948796) is 2-tert-butyl-3H-isoindol-1-imine;hydrobromide.
What is the SMILES notation for 2-tert-butyl-3H-isoindol-1-imine;hydrobromide?
The canonical SMILES for 2-tert-butyl-3H-isoindol-1-imine;hydrobromide is Br.[H]/N=C1\c2ccccc2CN1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3H-isoindol-1-imine;hydrobromide?
The InChIKey is DJOALPVYSWYNAP-BNSHTTSQSA-N. The full InChI is InChI=1S/C12H16N2.BrH/c1-12(2,3)14-8-9-6-4-5-7-10(9)11(14)13;/h4-7,13H,8H2,1-3H3;1H/b13-11+;.
What are the key properties of 2-tert-butyl-3H-isoindol-1-imine;hydrobromide?
2-tert-butyl-3H-isoindol-1-imine;hydrobromide has a molecular weight of 269.19 g/mol, XLogP of 3.20, 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;hydrobromide is sourced from PubChem (CID 11948796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).