2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine

C14H25N3 — CID 154502300

IUPAC2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine
SMILESCC1=C(C)/C(=N\C(C)(C)C)N/C1=N/C(C)(C)C
InChIInChI=1S/C14H25N3/c1-9-10(2)12(17-14(6,7)8)15-11(9)16-13(3,4)5/h1-8H3,(H,15,16,17)
InChIKeyBNAMRNDSPGFXCL-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.32
Rot. Bonds

About 2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine

2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine (PubChem CID 154502300) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine.

Molecular Properties

Compound Name2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine
PubChem CID154502300
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine
SMILESCC1=C(C)/C(=N\C(C)(C)C)N/C1=N/C(C)(C)C
InChIInChI=1S/C14H25N3/c1-9-10(2)12(17-14(6,7)8)15-11(9)16-13(3,4)5/h1-8H3,(H,15,16,17)
InChIKeyBNAMRNDSPGFXCL-UHFFFAOYSA-N
XLogP3.32
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-tert-butyl-N',2-dimethylbut-2-enimidamide
CID 123271328
3,4-dimethyl-N-propan-2-yl-2H-pyrrol-5-amine
CID 132197334
CID 159491699
CID 159491699
CID 162256127
CID 162256127
N-tert-butyl-N',2,3-trimethylbut-2-enimidamide
CID 169940101
barium(2+);bis(2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine);hydride
CID 173590137
strontium;bis(2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine);hydride
CID 173590141
N-tert-butyl-N',2-dimethylprop-2-enimidamide
CID 434034

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine?
The IUPAC name of 2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine (CID 154502300) is 2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine.
What is the SMILES notation for 2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine?
The canonical SMILES for 2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine is CC1=C(C)/C(=N\C(C)(C)C)N/C1=N/C(C)(C)C.
What is the InChIKey of 2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine?
The InChIKey is BNAMRNDSPGFXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-9-10(2)12(17-14(6,7)8)15-11(9)16-13(3,4)5/h1-8H3,(H,15,16,17).
What are the key properties of 2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine?
2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine has a molecular weight of 235.37 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-ditert-butyl-3,4-dimethylpyrrole-2,5-diimine is sourced from PubChem (CID 154502300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).