2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine

C22H28N2 — CID 138473090

IUPAC2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine
SMILESCC(=N\c1cc(C)cc(C)c1C)/C(C)=N/c1cc(C)cc(C)c1C
InChIInChI=1S/C22H28N2/c1-13-9-15(3)17(5)21(11-13)23-19(7)20(8)24-22-12-14(2)10-16(4)18(22)6/h9-12H,1-8H3/b23-19+,24-20+
InChIKeyBRNZOHAICRAASV-BLVCXSLXSA-N
MW320.48 g/mol
LogP6.42
Rot. Bonds3

About 2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine

2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine (PubChem CID 138473090) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine
PubChem CID138473090
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine
SMILESCC(=N\c1cc(C)cc(C)c1C)/C(C)=N/c1cc(C)cc(C)c1C
InChIInChI=1S/C22H28N2/c1-13-9-15(3)17(5)21(11-13)23-19(7)20(8)24-22-12-14(2)10-16(4)18(22)6/h9-12H,1-8H3/b23-19+,24-20+
InChIKeyBRNZOHAICRAASV-BLVCXSLXSA-N
XLogP6.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine (CID 138473090) is 2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine is CC(=N\c1cc(C)cc(C)c1C)/C(C)=N/c1cc(C)cc(C)c1C.
What is the InChIKey of 2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine?
The InChIKey is BRNZOHAICRAASV-BLVCXSLXSA-N. The full InChI is InChI=1S/C22H28N2/c1-13-9-15(3)17(5)21(11-13)23-19(7)20(8)24-22-12-14(2)10-16(4)18(22)6/h9-12H,1-8H3/b23-19+,24-20+.
What are the key properties of 2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine?
2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine has a molecular weight of 320.48 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(2,3,5-trimethylphenyl)butane-2,3-diimine is sourced from PubChem (CID 138473090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).