2-N,3-N-dibenzylbutane-2,3-diimine

C18H20N2 — CID 86176677

IUPAC2-N,3-N-dibenzylbutane-2,3-diimine
SMILESCC(=N\Cc1ccccc1)/C(C)=N/Cc1ccccc1
InChIInChI=1S/C18H20N2/c1-15(19-13-17-9-5-3-6-10-17)16(2)20-14-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b19-15+,20-16+
InChIKeyPEWKCEZZMJUPTL-MXWIWYRXSA-N
MW264.37 g/mol
LogP4.31
Rot. Bonds5

About 2-N,3-N-dibenzylbutane-2,3-diimine

2-N,3-N-dibenzylbutane-2,3-diimine (PubChem CID 86176677) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-N,3-N-dibenzylbutane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-dibenzylbutane-2,3-diimine
PubChem CID86176677
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name2-N,3-N-dibenzylbutane-2,3-diimine
SMILESCC(=N\Cc1ccccc1)/C(C)=N/Cc1ccccc1
InChIInChI=1S/C18H20N2/c1-15(19-13-17-9-5-3-6-10-17)16(2)20-14-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b19-15+,20-16+
InChIKeyPEWKCEZZMJUPTL-MXWIWYRXSA-N
XLogP4.31
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.31
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-dibenzylbutane-2,3-diimine?
The IUPAC name of 2-N,3-N-dibenzylbutane-2,3-diimine (CID 86176677) is 2-N,3-N-dibenzylbutane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-dibenzylbutane-2,3-diimine?
The canonical SMILES for 2-N,3-N-dibenzylbutane-2,3-diimine is CC(=N\Cc1ccccc1)/C(C)=N/Cc1ccccc1.
What is the InChIKey of 2-N,3-N-dibenzylbutane-2,3-diimine?
The InChIKey is PEWKCEZZMJUPTL-MXWIWYRXSA-N. The full InChI is InChI=1S/C18H20N2/c1-15(19-13-17-9-5-3-6-10-17)16(2)20-14-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3/b19-15+,20-16+.
What are the key properties of 2-N,3-N-dibenzylbutane-2,3-diimine?
2-N,3-N-dibenzylbutane-2,3-diimine has a molecular weight of 264.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-dibenzylbutane-2,3-diimine is sourced from PubChem (CID 86176677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).