2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine

C18H20N2 — CID 572234

IUPAC2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine
SMILESCC(=N\c1ccc(C)cc1)/C(C)=N/c1ccc(C)cc1
InChIInChI=1S/C18H20N2/c1-13-5-9-17(10-6-13)19-15(3)16(4)20-18-11-7-14(2)8-12-18/h5-12H,1-4H3/b19-15+,20-16+
InChIKeyFHELVLYESJUGRR-MXWIWYRXSA-N
MW264.37 g/mol
LogP5.19
Rot. Bonds3

About 2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine

2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine (PubChem CID 572234) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine
PubChem CID572234
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine
SMILESCC(=N\c1ccc(C)cc1)/C(C)=N/c1ccc(C)cc1
InChIInChI=1S/C18H20N2/c1-13-5-9-17(10-6-13)19-15(3)16(4)20-18-11-7-14(2)8-12-18/h5-12H,1-4H3/b19-15+,20-16+
InChIKeyFHELVLYESJUGRR-MXWIWYRXSA-N
XLogP5.19
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.37
LogP ≤ 55.19
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(4-methylphenyl)butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine (CID 572234) is 2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine is CC(=N\c1ccc(C)cc1)/C(C)=N/c1ccc(C)cc1.
What is the InChIKey of 2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine?
The InChIKey is FHELVLYESJUGRR-MXWIWYRXSA-N. The full InChI is InChI=1S/C18H20N2/c1-13-5-9-17(10-6-13)19-15(3)16(4)20-18-11-7-14(2)8-12-18/h5-12H,1-4H3/b19-15+,20-16+.
What are the key properties of 2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine?
2-N,3-N-bis(4-methylphenyl)butane-2,3-diimine has a molecular weight of 264.37 g/mol, XLogP of 5.19, 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(4-methylphenyl)butane-2,3-diimine is sourced from PubChem (CID 572234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).